Molecule SMILES: CC1(C)OC2CC1C2=O
Rotational constants A, B, C (GHz): 2.74333, 1.62662, 1.35697
Dipole moment mu (Debye): 2.6372
Isotropic polarizability alpha (Bohr^3): 75.09
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0166
HOMO-LUMO gap (Hartree): 0.2092
Electronic spatial extent r2 (Bohr^2): 1020.3686
Zero-point vibrational energy (Hartree): 0.158081
Internal energy at 0 K (Hartree): -423.023137
Internal energy at 298.15 K (Hartree): -423.014841
Enthalpy at 298.15 K (Hartree): -423.013897
Free energy at 298.15 K (Hartree): -423.055455
Heat capacity at 298.15 K (cal/mol K): 32.667
Atomization energy at 0 K (kcal/mol): -1859.8394121051
Atomization energy at 298.15 K (kcal/mol): -1871.52049214
Atomization enthalpy at 298.15 K (kcal/mol): -1882.189400158
Atomization free energy at 298.15 K (kcal/mol): -1730.608326118