Molecule SMILES: CC(=O)N1CC(O)C1=O
Rotational constants A, B, C (GHz): 3.01408, 1.22585, 0.91982
Dipole moment mu (Debye): 1.9391
Isotropic polarizability alpha (Bohr^3): 68.02
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1225.4273
Zero-point vibrational energy (Hartree): 0.12237
Internal energy at 0 K (Hartree): -475.071392
Internal energy at 298.15 K (Hartree): -475.06206
Enthalpy at 298.15 K (Hartree): -475.061116
Free energy at 298.15 K (Hartree): -475.106562
Heat capacity at 298.15 K (cal/mol K): 32.051
Atomization energy at 0 K (kcal/mol): -1605.1824547071
Atomization energy at 298.15 K (kcal/mol): -1613.546522168
Atomization enthalpy at 298.15 K (kcal/mol): -1622.4364421711
Atomization free energy at 298.15 K (kcal/mol): -1497.233336455