Molecule SMILES: NC(=O)C1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.17164, 1.75667, 1.0809
Dipole moment mu (Debye): 2.1462
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1079.8508
Zero-point vibrational energy (Hartree): 0.123556
Internal energy at 0 K (Hartree): -475.065854
Internal energy at 298.15 K (Hartree): -475.05744
Enthalpy at 298.15 K (Hartree): -475.056496
Free energy at 298.15 K (Hartree): -475.099212
Heat capacity at 298.15 K (cal/mol K): 31.65
Atomization energy at 0 K (kcal/mol): -1601.7073098651
Atomization energy at 298.15 K (kcal/mol): -1610.647430588
Atomization enthalpy at 298.15 K (kcal/mol): -1619.537350591
Atomization free energy at 298.15 K (kcal/mol): -1492.6211453051