Molecule SMILES: CC1CC(C)(CC=O)O1
Rotational constants A, B, C (GHz): 3.02652, 0.99384, 0.87681
Dipole moment mu (Debye): 3.6329
Isotropic polarizability alpha (Bohr^3): 79.45
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1407.2117
Zero-point vibrational energy (Hartree): 0.179303
Internal energy at 0 K (Hartree): -424.23331
Internal energy at 298.15 K (Hartree): -424.223292
Enthalpy at 298.15 K (Hartree): -424.222348
Free energy at 298.15 K (Hartree): -424.269026
Heat capacity at 298.15 K (cal/mol K): 36.356
Atomization energy at 0 K (kcal/mol): -1991.3822412481
Atomization energy at 298.15 K (kcal/mol): -2003.7598562731
Atomization enthalpy at 298.15 K (kcal/mol): -2015.6147563011
Atomization free energy at 298.15 K (kcal/mol): -1850.9124690711