Molecule SMILES: C1C(N1)(C=O)C=O
Rotational constants A, B, C (GHz): 4.06461, 2.46426, 1.72698
Dipole moment mu (Debye): 2.0186
Isotropic polarizability alpha (Bohr^3): 52.2
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.052
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 692.9629
Zero-point vibrational energy (Hartree): 0.088765
Internal energy at 0 K (Hartree): -360.502298
Internal energy at 298.15 K (Hartree): -360.495547
Enthalpy at 298.15 K (Hartree): -360.494603
Free energy at 298.15 K (Hartree): -360.533163
Heat capacity at 298.15 K (cal/mol K): 23.243
Atomization energy at 0 K (kcal/mol): -1192.785422434
Atomization energy at 298.15 K (kcal/mol): -1199.214252139
Atomization enthalpy at 298.15 K (kcal/mol): -1205.73344314
Atomization free energy at 298.15 K (kcal/mol): -1114.016100191