Molecule SMILES: NC(=O)C1CCC(=O)O1
Rotational constants A, B, C (GHz): 3.09473, 1.28474, 1.04326
Dipole moment mu (Debye): 0.6347
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1126.0755
Zero-point vibrational energy (Hartree): 0.12518
Internal energy at 0 K (Hartree): -475.109154
Internal energy at 298.15 K (Hartree): -475.100907
Enthalpy at 298.15 K (Hartree): -475.099963
Free energy at 298.15 K (Hartree): -475.142894
Heat capacity at 298.15 K (cal/mol K): 30.28
Atomization energy at 0 K (kcal/mol): -1628.8784495651
Atomization energy at 298.15 K (kcal/mol): -1637.9233642911
Atomization enthalpy at 298.15 K (kcal/mol): -1646.813284294
Atomization free energy at 298.15 K (kcal/mol): -1520.0319934431