Molecule SMILES: C1C=CC(=O)N1C=O
Rotational constants A, B, C (GHz): 3.87373, 1.99669, 1.32849
Dipole moment mu (Debye): 6.4455
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 848.8313
Zero-point vibrational energy (Hartree): 0.096204
Internal energy at 0 K (Hartree): -398.66107
Internal energy at 298.15 K (Hartree): -398.654296
Enthalpy at 298.15 K (Hartree): -398.653352
Free energy at 298.15 K (Hartree): -398.692332
Heat capacity at 298.15 K (cal/mol K): 24.248
Atomization energy at 0 K (kcal/mol): -1388.568230434
Atomization energy at 298.15 K (kcal/mol): -1395.871807685
Atomization enthalpy at 298.15 K (kcal/mol): -1402.983367182
Atomization free energy at 298.15 K (kcal/mol): -1300.920910859