Molecule SMILES: CC1CC(C1)C(C)=NO
Rotational constants A, B, C (GHz): 3.94289, 0.83577, 0.74682
Dipole moment mu (Debye): 0.5832
Isotropic polarizability alpha (Bohr^3): 86.34
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2544
Electronic spatial extent r2 (Bohr^2): 1591.8807
Zero-point vibrational energy (Hartree): 0.192196
Internal energy at 0 K (Hartree): -404.309309
Internal energy at 298.15 K (Hartree): -404.299035
Enthalpy at 298.15 K (Hartree): -404.298091
Free energy at 298.15 K (Hartree): -404.345264
Heat capacity at 298.15 K (cal/mol K): 37.572
Atomization energy at 0 K (kcal/mol): -2026.8013592441
Atomization energy at 298.15 K (kcal/mol): -2039.9068847091
Atomization enthalpy at 298.15 K (kcal/mol): -2052.354780742
Atomization free energy at 298.15 K (kcal/mol): -1879.7439975851