Molecule SMILES: CC1(O)C2C3C1CN23
Rotational constants A, B, C (GHz): 3.78927, 2.18832, 1.90271
Dipole moment mu (Debye): 3.0832
Isotropic polarizability alpha (Bohr^3): 66.71
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 769.0373
Zero-point vibrational energy (Hartree): 0.142393
Internal energy at 0 K (Hartree): -363.793578
Internal energy at 298.15 K (Hartree): -363.78672
Enthalpy at 298.15 K (Hartree): -363.785776
Free energy at 298.15 K (Hartree): -363.823939
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1607.7088059411
Atomization energy at 298.15 K (kcal/mol): -1618.514510921
Atomization enthalpy at 298.15 K (kcal/mol): -1627.998054438
Atomization free energy at 298.15 K (kcal/mol): -1493.010200885