Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1CC2C=CC(C=C)C2=NN1 |
Molar mass | 162.1157 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 13.39987 |
Number of basis functions | 208 |
Zero Point Vibrational Energy | 0.242047 |
InChI | InChI=1/C10H20N2/c1-3-8-4-5-9-6-7(2)11-12-10(8)9/h7-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m0/s1 |
Number of occupied orbitals | 44 |
Energy at 0K | -495.404437 |
Input SMILES | CC1CC2C=CC(C=C)C2=NN1 |
Number of orbitals | 208 |
Number of virtual orbitals | 164 |
Standard InChI | InChI=1S/C10H20N2/c1-3-8-4-5-9-6-7(2)11-12-10(8)9/h7-12H,3-6H2,1-2H3/t7-,8+,9+,10+/m0/s1 |
Total Energy | -495.39426 |
Entropy | 1.575885D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -495.393316 |
Standard InChI Key | InChIKey=STZKYPUHCZVMSV-SGIHWFKDSA-N |
Final Isomeric SMILES | CC[C@@H]1CC[C@@H]2C[C@H](C)NN[C@H]12 |
SMILES | CC[C@@H]1CC[C@H]2[C@@H]1NN[C@H](C2)C |
Gibbs energy | -495.440301 |
Thermal correction to Energy | 0.252224 |
Thermal correction to Enthalpy | 0.253168 |
Thermal correction to Gibbs energy | 0.206183 |