Molecule SMILES: CC1CC2(CC2C=O)O1
Rotational constants A, B, C (GHz): 2.99312, 1.03546, 0.90142
Dipole moment mu (Debye): 3.5708
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1350.4333
Zero-point vibrational energy (Hartree): 0.157038
Internal energy at 0 K (Hartree): -423.01038
Internal energy at 298.15 K (Hartree): -423.001431
Enthalpy at 298.15 K (Hartree): -423.000487
Free energy at 298.15 K (Hartree): -423.044695
Heat capacity at 298.15 K (cal/mol K): 33.178
Atomization energy at 0 K (kcal/mol): -1851.8342797921
Atomization energy at 298.15 K (kcal/mol): -1863.1055964501
Atomization enthalpy at 298.15 K (kcal/mol): -1873.7745044681
Atomization free energy at 298.15 K (kcal/mol): -1723.8563292781