Molecule SMILES: C1CC1C(=O)C2(CC2)O
Rotational constants A, B, C (GHz): 3.38044, 1.11265, 0.96636
Dipole moment mu (Debye): 2.1959
Isotropic polarizability alpha (Bohr^3): 78.11
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2211
Electronic spatial extent r2 (Bohr^2): 1277.6129
Zero-point vibrational energy (Hartree): 0.157978
Internal energy at 0 K (Hartree): -423.019021
Internal energy at 298.15 K (Hartree): -423.010041
Enthalpy at 298.15 K (Hartree): -423.009097
Free energy at 298.15 K (Hartree): -423.053287
Heat capacity at 298.15 K (cal/mol K): 33.944
Atomization energy at 0 K (kcal/mol): -1857.2565850611
Atomization energy at 298.15 K (kcal/mol): -1868.50844894
Atomization enthalpy at 298.15 K (kcal/mol): -1879.177356958
Atomization free energy at 298.15 K (kcal/mol): -1729.247886606