Molecule SMILES: CC1CC2C3C(CN23)O1
Rotational constants A, B, C (GHz): 3.3288, 1.52048, 1.29032
Dipole moment mu (Debye): 1.0464
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0823
HOMO-LUMO gap (Hartree): 0.3164
Electronic spatial extent r2 (Bohr^2): 1045.9698
Zero-point vibrational energy (Hartree): 0.173478
Internal energy at 0 K (Hartree): -403.106673
Internal energy at 298.15 K (Hartree): -403.099313
Enthalpy at 298.15 K (Hartree): -403.098368
Free energy at 298.15 K (Hartree): -403.138175
Heat capacity at 298.15 K (cal/mol K): 30.109
Atomization energy at 0 K (kcal/mol): -1899.9880654341
Atomization energy at 298.15 K (kcal/mol): -1913.1450466371
Atomization enthalpy at 298.15 K (kcal/mol): -1924.406323151
Atomization free energy at 298.15 K (kcal/mol): -1763.5073679701