Molecule SMILES: OC1C(O)C1NCC=O
Rotational constants A, B, C (GHz): 3.59176, 0.75357, 0.73027
Dipole moment mu (Debye): 1.8422
Isotropic polarizability alpha (Bohr^3): 69.62
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): -0.0367
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1567.1619
Zero-point vibrational energy (Hartree): 0.1457
Internal energy at 0 K (Hartree): -476.182562
Internal energy at 298.15 K (Hartree): -476.17314
Enthalpy at 298.15 K (Hartree): -476.172196
Free energy at 298.15 K (Hartree): -476.218198
Heat capacity at 298.15 K (cal/mol K): 33.675
Atomization energy at 0 K (kcal/mol): -1674.6000103231
Atomization energy at 298.15 K (kcal/mol): -1684.684707462
Atomization enthalpy at 298.15 K (kcal/mol): -1694.760619475
Atomization free energy at 298.15 K (kcal/mol): -1553.572349493