Molecule SMILES: OC1C2CC3C(O)C2C13
Rotational constants A, B, C (GHz): 3.8146, 1.3221, 1.25947
Dipole moment mu (Debye): 2.3144
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1046.4453
Zero-point vibrational energy (Hartree): 0.161182
Internal energy at 0 K (Hartree): -422.983437
Internal energy at 298.15 K (Hartree): -422.976052
Enthalpy at 298.15 K (Hartree): -422.975108
Free energy at 298.15 K (Hartree): -423.014791
Heat capacity at 298.15 K (cal/mol K): 30.443
Atomization energy at 0 K (kcal/mol): -1834.9273048051
Atomization energy at 298.15 K (kcal/mol): -1847.180045539
Atomization enthalpy at 298.15 K (kcal/mol): -1857.848953557
Atomization free energy at 298.15 K (kcal/mol): -1705.091300142