Molecule SMILES: C1C(=NO)C=C(N1)C=O
Rotational constants A, B, C (GHz): 4.5335, 0.93052, 0.77718
Dipole moment mu (Debye): 1.4871
Isotropic polarizability alpha (Bohr^3): 83.01
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0811
HOMO-LUMO gap (Hartree): 0.1232
Electronic spatial extent r2 (Bohr^2): 1361.8336
Zero-point vibrational energy (Hartree): 0.112369
Internal energy at 0 K (Hartree): -453.925097
Internal energy at 298.15 K (Hartree): -453.91685
Enthalpy at 298.15 K (Hartree): -453.915906
Free energy at 298.15 K (Hartree): -453.958156
Heat capacity at 298.15 K (cal/mol K): 30.241
Atomization energy at 0 K (kcal/mol): -1501.452706971
Atomization energy at 298.15 K (kcal/mol): -1509.6090689531
Atomization enthalpy at 298.15 K (kcal/mol): -1517.905992951
Atomization free energy at 298.15 K (kcal/mol): -1398.812314859