Molecule SMILES: CCC12CC(C)(O1)C2O
Rotational constants A, B, C (GHz): 2.72675, 1.30621, 1.07775
Dipole moment mu (Debye): 1.6127
Isotropic polarizability alpha (Bohr^3): 79.39
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.085
HOMO-LUMO gap (Hartree): 0.3292
Electronic spatial extent r2 (Bohr^2): 1231.6136
Zero-point vibrational energy (Hartree): 0.18037
Internal energy at 0 K (Hartree): -424.18168
Internal energy at 298.15 K (Hartree): -424.172254
Enthalpy at 298.15 K (Hartree): -424.17131
Free energy at 298.15 K (Hartree): -424.215581
Heat capacity at 298.15 K (cal/mol K): 36.09
Atomization energy at 0 K (kcal/mol): -1958.983951578
Atomization energy at 298.15 K (kcal/mol): -1971.7330519311
Atomization enthalpy at 298.15 K (kcal/mol): -1983.587951959
Atomization free energy at 298.15 K (kcal/mol): -1817.3752505661