Molecule SMILES: O=CC1COC2CCC12
Rotational constants A, B, C (GHz): 3.14003, 1.2655, 1.03268
Dipole moment mu (Debye): 2.3355
Isotropic polarizability alpha (Bohr^3): 75.35
HOMO energy (Hartree): -0.25
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 1171.8992
Zero-point vibrational energy (Hartree): 0.160167
Internal energy at 0 K (Hartree): -423.026502
Internal energy at 298.15 K (Hartree): -423.018459
Enthalpy at 298.15 K (Hartree): -423.017515
Free energy at 298.15 K (Hartree): -423.060114
Heat capacity at 298.15 K (cal/mol K): 30.076
Atomization energy at 0 K (kcal/mol): -1861.9509798901
Atomization energy at 298.15 K (kcal/mol): -1873.790819702
Atomization enthalpy at 298.15 K (kcal/mol): -1884.45972772
Atomization free energy at 298.15 K (kcal/mol): -1733.5318905491