Molecule SMILES: NC(=O)C(=O)C1CC1O
Rotational constants A, B, C (GHz): 3.30673, 1.0858, 0.93685
Dipole moment mu (Debye): 1.4527
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 1245.3044
Zero-point vibrational energy (Hartree): 0.123325
Internal energy at 0 K (Hartree): -475.058074
Internal energy at 298.15 K (Hartree): -475.049296
Enthalpy at 298.15 K (Hartree): -475.048352
Free energy at 298.15 K (Hartree): -475.091936
Heat capacity at 298.15 K (cal/mol K): 32.665
Atomization energy at 0 K (kcal/mol): -1596.825289845
Atomization energy at 298.15 K (kcal/mol): -1605.536997292
Atomization enthalpy at 298.15 K (kcal/mol): -1614.4269172951
Atomization free energy at 298.15 K (kcal/mol): -1488.055389821