Molecule SMILES: OC1C2CC1C21CN1
Rotational constants A, B, C (GHz): 4.99437, 1.61698, 1.45526
Dipole moment mu (Debye): 2.6622
Isotropic polarizability alpha (Bohr^3): 68.84
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 886.5714
Zero-point vibrational energy (Hartree): 0.14334
Internal energy at 0 K (Hartree): -363.768558
Internal energy at 298.15 K (Hartree): -363.761742
Enthalpy at 298.15 K (Hartree): -363.760798
Free energy at 298.15 K (Hartree): -363.799103
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1592.008530761
Atomization energy at 298.15 K (kcal/mol): -1602.840591119
Atomization enthalpy at 298.15 K (kcal/mol): -1612.324134636
Atomization free energy at 298.15 K (kcal/mol): -1477.425387361