Molecule SMILES: CC1C2CN2C(=O)C1O
Rotational constants A, B, C (GHz): 2.19538, 1.95633, 1.27896
Dipole moment mu (Debye): 3.1046
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1014.0375
Zero-point vibrational energy (Hartree): 0.148157
Internal energy at 0 K (Hartree): -439.090314
Internal energy at 298.15 K (Hartree): -439.082154
Enthalpy at 298.15 K (Hartree): -439.08121
Free energy at 298.15 K (Hartree): -439.122966
Heat capacity at 298.15 K (cal/mol K): 31.345
Atomization energy at 0 K (kcal/mol): -1753.389412854
Atomization energy at 298.15 K (kcal/mol): -1764.2666538601
Atomization enthalpy at 298.15 K (kcal/mol): -1774.342565873
Atomization free energy at 298.15 K (kcal/mol): -1630.7452888401