Molecule SMILES: N=C1CCC(=O)N1C=O
Rotational constants A, B, C (GHz): 2.34586, 1.76537, 1.02635
Dipole moment mu (Debye): 3.3636
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): -0.051
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1087.1827
Zero-point vibrational energy (Hartree): 0.112898
Internal energy at 0 K (Hartree): -454.014479
Internal energy at 298.15 K (Hartree): -454.006429
Enthalpy at 298.15 K (Hartree): -454.005485
Free energy at 298.15 K (Hartree): -454.047911
Heat capacity at 298.15 K (cal/mol K): 28.76
Atomization energy at 0 K (kcal/mol): -1557.540716409
Atomization energy at 298.15 K (kcal/mol): -1565.8206976641
Atomization enthalpy at 298.15 K (kcal/mol): -1574.117621662
Atomization free energy at 298.15 K (kcal/mol): -1455.134385154