Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC1N(C)N=CC=CC=CC1=C |
Molar mass | 162.1157 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 11.21998 |
Number of basis functions | 208 |
Zero Point Vibrational Energy | 0.240398 |
InChI | InChI=1/C10H22N2/c1-9-7-5-4-6-8-11-12(3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 |
Number of occupied orbitals | 44 |
Energy at 0K | -495.353233 |
Input SMILES | CC1N(C)N=CC=CC=CC1=C |
Number of orbitals | 208 |
Number of virtual orbitals | 164 |
Standard InChI | InChI=1S/C10H22N2/c1-9-7-5-4-6-8-11-12(3)10(9)2/h9-11H,4-8H2,1-3H3/t9-,10-/m1/s1 |
Total Energy | -495.342454 |
Entropy | 1.607547D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -495.34151 |
Standard InChI Key | InChIKey=OTZMUSCBJJMQSV-NXEZZACHSA-N |
Final Isomeric SMILES | C[C@@H]1CCCCCNN(C)[C@@H]1C |
SMILES | C[C@@H]1[C@H](C)CCCCCNN1C |
Gibbs energy | -495.389439 |
Thermal correction to Energy | 0.251177 |
Thermal correction to Enthalpy | 0.252121 |
Thermal correction to Gibbs energy | 0.204192 |