Molecule SMILES: CC1NC(=O)CC1=O
Rotational constants A, B, C (GHz): 3.51302, 1.78538, 1.26183
Dipole moment mu (Debye): 2.6043
Isotropic polarizability alpha (Bohr^3): 61.97
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): -0.0385
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 926.3974
Zero-point vibrational energy (Hartree): 0.118592
Internal energy at 0 K (Hartree): -399.869238
Internal energy at 298.15 K (Hartree): -399.86162
Enthalpy at 298.15 K (Hartree): -399.860676
Free energy at 298.15 K (Hartree): -399.901717
Heat capacity at 298.15 K (cal/mol K): 27.747
Atomization energy at 0 K (kcal/mol): -1518.852904032
Atomization energy at 298.15 K (kcal/mol): -1527.403969175
Atomization enthalpy at 298.15 K (kcal/mol): -1535.701520682
Atomization free energy at 298.15 K (kcal/mol): -1418.598301138