Molecule SMILES: O=CCC12CC(CC1)O2
Rotational constants A, B, C (GHz): 3.7386, 1.09383, 1.02222
Dipole moment mu (Debye): 3.2556
Isotropic polarizability alpha (Bohr^3): 75.12
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0232
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1216.4035
Zero-point vibrational energy (Hartree): 0.159243
Internal energy at 0 K (Hartree): -423.019581
Internal energy at 298.15 K (Hartree): -423.011475
Enthalpy at 298.15 K (Hartree): -423.010531
Free energy at 298.15 K (Hartree): -423.053228
Heat capacity at 298.15 K (cal/mol K): 30.726
Atomization energy at 0 K (kcal/mol): -1857.6079901011
Atomization energy at 298.15 K (kcal/mol): -1869.4082968461
Atomization enthalpy at 298.15 K (kcal/mol): -1880.077204864
Atomization free energy at 298.15 K (kcal/mol): -1729.2108635751