Molecule SMILES: CC12C(O)C1CC21CC1
Rotational constants A, B, C (GHz): 2.21722, 1.62042, 1.37314
Dipole moment mu (Debye): 1.8317
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0821
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1084.6847
Zero-point vibrational energy (Hartree): 0.181489
Internal energy at 0 K (Hartree): -387.045583
Internal energy at 298.15 K (Hartree): -387.036536
Enthalpy at 298.15 K (Hartree): -387.035592
Free energy at 298.15 K (Hartree): -387.078704
Heat capacity at 298.15 K (cal/mol K): 35.262
Atomization energy at 0 K (kcal/mol): -2010.2577119681
Atomization energy at 298.15 K (kcal/mol): -2023.245265741
Atomization enthalpy at 298.15 K (kcal/mol): -2035.100165769
Atomization free energy at 298.15 K (kcal/mol): -1868.415577608