Molecule SMILES: OC1CC2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.47444, 1.59657, 1.20013
Dipole moment mu (Debye): 3.3329
Isotropic polarizability alpha (Bohr^3): 75.38
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1071.8916
Zero-point vibrational energy (Hartree): 0.159866
Internal energy at 0 K (Hartree): -423.022656
Internal energy at 298.15 K (Hartree): -423.014567
Enthalpy at 298.15 K (Hartree): -423.013622
Free energy at 298.15 K (Hartree): -423.055361
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1859.5375802761
Atomization energy at 298.15 K (kcal/mol): -1871.3485546741
Atomization enthalpy at 298.15 K (kcal/mol): -1882.016835183
Atomization free energy at 298.15 K (kcal/mol): -1730.549340272