Molecule SMILES: C1C(=NO)C=CC1=NO
Rotational constants A, B, C (GHz): 6.10961, 0.84856, 0.74853
Dipole moment mu (Debye): 0.5351
Isotropic polarizability alpha (Bohr^3): 83.3
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1410.0958
Zero-point vibrational energy (Hartree): 0.112126
Internal energy at 0 K (Hartree): -453.881344
Internal energy at 298.15 K (Hartree): -453.873141
Enthalpy at 298.15 K (Hartree): -453.872196
Free energy at 298.15 K (Hartree): -453.914254
Heat capacity at 298.15 K (cal/mol K): 30.721
Atomization energy at 0 K (kcal/mol): -1473.9973056941
Atomization energy at 298.15 K (kcal/mol): -1482.181278072
Atomization enthalpy at 298.15 K (kcal/mol): -1490.477574561
Atomization free energy at 298.15 K (kcal/mol): -1371.2634147411