Molecule SMILES: CC12C3C(O)CC1CN23
Rotational constants A, B, C (GHz): 2.60984, 1.56745, 1.36044
Dipole moment mu (Debye): 2.4287
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0707
HOMO-LUMO gap (Hartree): 0.2934
Electronic spatial extent r2 (Bohr^2): 1052.2461
Zero-point vibrational energy (Hartree): 0.172034
Internal energy at 0 K (Hartree): -403.113868
Internal energy at 298.15 K (Hartree): -403.105786
Enthalpy at 298.15 K (Hartree): -403.104842
Free energy at 298.15 K (Hartree): -403.146062
Heat capacity at 298.15 K (cal/mol K): 32.103
Atomization energy at 0 K (kcal/mol): -1904.5029926891
Atomization energy at 298.15 K (kcal/mol): -1917.2069123941
Atomization enthalpy at 298.15 K (kcal/mol): -1928.468816417
Atomization free energy at 298.15 K (kcal/mol): -1768.456531453