Molecule SMILES: CC(=O)C1NC1C(C)=O
Rotational constants A, B, C (GHz): 2.43782, 1.16239, 1.1175
Dipole moment mu (Debye): 3.9096
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1227.0922
Zero-point vibrational energy (Hartree): 0.144401
Internal energy at 0 K (Hartree): -439.09535
Internal energy at 298.15 K (Hartree): -439.08555
Enthalpy at 298.15 K (Hartree): -439.084606
Free energy at 298.15 K (Hartree): -439.131079
Heat capacity at 298.15 K (cal/mol K): 34.477
Atomization energy at 0 K (kcal/mol): -1756.549548178
Atomization energy at 298.15 K (kcal/mol): -1766.397674424
Atomization enthalpy at 298.15 K (kcal/mol): -1776.473586437
Atomization free energy at 298.15 K (kcal/mol): -1635.8362693571