Molecule SMILES: CC1C(C=O)C1C(N)=O
Rotational constants A, B, C (GHz): 2.22161, 1.22582, 1.03338
Dipole moment mu (Debye): 5.3887
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0197
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1241.909
Zero-point vibrational energy (Hartree): 0.146007
Internal energy at 0 K (Hartree): -439.120835
Internal energy at 298.15 K (Hartree): -439.110999
Enthalpy at 298.15 K (Hartree): -439.110055
Free energy at 298.15 K (Hartree): -439.15614
Heat capacity at 298.15 K (cal/mol K): 34.897
Atomization energy at 0 K (kcal/mol): -1772.5416150431
Atomization energy at 298.15 K (kcal/mol): -1782.367150965
Atomization enthalpy at 298.15 K (kcal/mol): -1792.443062978
Atomization free energy at 298.15 K (kcal/mol): -1651.562272406