Molecule SMILES: CC(=O)CC1NC1C=O
Rotational constants A, B, C (GHz): 3.74076, 0.76774, 0.68305
Dipole moment mu (Debye): 1.8492
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1621.9709
Zero-point vibrational energy (Hartree): 0.144461
Internal energy at 0 K (Hartree): -439.087661
Internal energy at 298.15 K (Hartree): -439.077855
Enthalpy at 298.15 K (Hartree): -439.076911
Free energy at 298.15 K (Hartree): -439.12416
Heat capacity at 298.15 K (cal/mol K): 33.918
Atomization energy at 0 K (kcal/mol): -1751.7246314771
Atomization energy at 298.15 K (kcal/mol): -1761.568992669
Atomization enthalpy at 298.15 K (kcal/mol): -1771.644904682
Atomization free energy at 298.15 K (kcal/mol): -1631.494534586