Molecule SMILES: CC1C2C3C2C(=NO)C13
Rotational constants A, B, C (GHz): 2.72644, 1.53892, 1.21182
Dipole moment mu (Debye): 1.5489
Isotropic polarizability alpha (Bohr^3): 78.99
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2523
Electronic spatial extent r2 (Bohr^2): 1067.7872
Zero-point vibrational energy (Hartree): 0.147311
Internal energy at 0 K (Hartree): -401.855153
Internal energy at 298.15 K (Hartree): -401.847202
Enthalpy at 298.15 K (Hartree): -401.846257
Free energy at 298.15 K (Hartree): -401.887427
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1742.499621668
Atomization energy at 298.15 K (kcal/mol): -1753.5086395641
Atomization enthalpy at 298.15 K (kcal/mol): -1763.583924068
Atomization free energy at 298.15 K (kcal/mol): -1619.8743229241