Molecule SMILES: CC(C=O)C1NCC1=O
Rotational constants A, B, C (GHz): 2.74333, 1.18156, 0.86571
Dipole moment mu (Debye): 3.7853
Isotropic polarizability alpha (Bohr^3): 73.26
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0394
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1305.31
Zero-point vibrational energy (Hartree): 0.145221
Internal energy at 0 K (Hartree): -439.085634
Internal energy at 298.15 K (Hartree): -439.076269
Enthalpy at 298.15 K (Hartree): -439.075325
Free energy at 298.15 K (Hartree): -439.120629
Heat capacity at 298.15 K (cal/mol K): 33.155
Atomization energy at 0 K (kcal/mol): -1750.4526707341
Atomization energy at 298.15 K (kcal/mol): -1760.573763395
Atomization enthalpy at 298.15 K (kcal/mol): -1770.649675408
Atomization free energy at 298.15 K (kcal/mol): -1629.278800307