Molecule SMILES: OC1C2C3CC3C(O)C12
Rotational constants A, B, C (GHz): 2.16667, 1.98266, 1.61114
Dipole moment mu (Debye): 2.5703
Isotropic polarizability alpha (Bohr^3): 72.83
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2816
Electronic spatial extent r2 (Bohr^2): 943.8802
Zero-point vibrational energy (Hartree): 0.161432
Internal energy at 0 K (Hartree): -422.989808
Internal energy at 298.15 K (Hartree): -422.982386
Enthalpy at 298.15 K (Hartree): -422.981442
Free energy at 298.15 K (Hartree): -423.02112
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1838.9251646441
Atomization energy at 298.15 K (kcal/mol): -1851.1546875451
Atomization enthalpy at 298.15 K (kcal/mol): -1861.823595563
Atomization free energy at 298.15 K (kcal/mol): -1709.0628046031