Molecule SMILES: OC1CCC(=O)NC1=O
Rotational constants A, B, C (GHz): 2.97099, 1.37096, 0.97151
Dipole moment mu (Debye): 1.4317
Isotropic polarizability alpha (Bohr^3): 66.53
HOMO energy (Hartree): -0.2734
LUMO energy (Hartree): -0.0363
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1141.6532
Zero-point vibrational energy (Hartree): 0.125875
Internal energy at 0 K (Hartree): -475.108024
Internal energy at 298.15 K (Hartree): -475.10023
Enthalpy at 298.15 K (Hartree): -475.099286
Free energy at 298.15 K (Hartree): -475.140555
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1628.1693643951
Atomization energy at 298.15 K (kcal/mol): -1637.498540698
Atomization enthalpy at 298.15 K (kcal/mol): -1646.388460701
Atomization free energy at 298.15 K (kcal/mol): -1518.564249892