Molecule SMILES: CC1C2C=CC1C2=NO
Rotational constants A, B, C (GHz): 3.33135, 1.235, 1.15144
Dipole moment mu (Debye): 1.1007
Isotropic polarizability alpha (Bohr^3): 80.78
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2338
Electronic spatial extent r2 (Bohr^2): 1139.3764
Zero-point vibrational energy (Hartree): 0.147465
Internal energy at 0 K (Hartree): -401.866719
Internal energy at 298.15 K (Hartree): -401.858681
Enthalpy at 298.15 K (Hartree): -401.857737
Free energy at 298.15 K (Hartree): -401.898968
Heat capacity at 298.15 K (cal/mol K): 31.761
Atomization energy at 0 K (kcal/mol): -1749.7573907621
Atomization energy at 298.15 K (kcal/mol): -1760.7118153751
Atomization enthalpy at 298.15 K (kcal/mol): -1770.787727388
Atomization free energy at 298.15 K (kcal/mol): -1627.1164042931