Molecule SMILES: CC1CC(CC1C)=NO
Rotational constants A, B, C (GHz): 3.09661, 1.04799, 0.87666
Dipole moment mu (Debye): 1.0093
Isotropic polarizability alpha (Bohr^3): 85.47
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1397.5279
Zero-point vibrational energy (Hartree): 0.19352
Internal energy at 0 K (Hartree): -404.336631
Internal energy at 298.15 K (Hartree): -404.327022
Enthalpy at 298.15 K (Hartree): -404.326078
Free energy at 298.15 K (Hartree): -404.370939
Heat capacity at 298.15 K (cal/mol K): 36.841
Atomization energy at 0 K (kcal/mol): -2043.9461601421
Atomization energy at 298.15 K (kcal/mol): -2057.4689790921
Atomization enthalpy at 298.15 K (kcal/mol): -2069.916875125
Atomization free energy at 298.15 K (kcal/mol): -1895.8552911601