Molecule SMILES: CC1=CC2CC1C2=NO
Rotational constants A, B, C (GHz): 3.13704, 1.20909, 1.11459
Dipole moment mu (Debye): 1.1719
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1175.669
Zero-point vibrational energy (Hartree): 0.147344
Internal energy at 0 K (Hartree): -401.873588
Internal energy at 298.15 K (Hartree): -401.865408
Enthalpy at 298.15 K (Hartree): -401.864463
Free energy at 298.15 K (Hartree): -401.906195
Heat capacity at 298.15 K (cal/mol K): 31.789
Atomization energy at 0 K (kcal/mol): -1754.0677500831
Atomization energy at 298.15 K (kcal/mol): -1764.9330684181
Atomization enthalpy at 298.15 K (kcal/mol): -1775.008352922
Atomization free energy at 298.15 K (kcal/mol): -1631.6514118361