Molecule SMILES: OC1CC(NC=O)C1O
Rotational constants A, B, C (GHz): 3.96775, 0.91768, 0.81901
Dipole moment mu (Debye): 3.9123
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1380.3092
Zero-point vibrational energy (Hartree): 0.147104
Internal energy at 0 K (Hartree): -476.229755
Internal energy at 298.15 K (Hartree): -476.220562
Enthalpy at 298.15 K (Hartree): -476.219618
Free energy at 298.15 K (Hartree): -476.264517
Heat capacity at 298.15 K (cal/mol K): 33.508
Atomization energy at 0 K (kcal/mol): -1704.2140425601
Atomization energy at 298.15 K (kcal/mol): -1714.44243926
Atomization enthalpy at 298.15 K (kcal/mol): -1724.5183512731
Atomization free energy at 298.15 K (kcal/mol): -1582.637938864