Molecule SMILES: OC1C2CC2(O)C11CC1
Rotational constants A, B, C (GHz): 2.09174, 1.7833, 1.29294
Dipole moment mu (Debye): 2.1079
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1058.0983
Zero-point vibrational energy (Hartree): 0.158113
Internal energy at 0 K (Hartree): -422.971743
Internal energy at 298.15 K (Hartree): -422.963163
Enthalpy at 298.15 K (Hartree): -422.962218
Free energy at 298.15 K (Hartree): -423.00439
Heat capacity at 298.15 K (cal/mol K): 33.9
Atomization energy at 0 K (kcal/mol): -1827.5892145591
Atomization energy at 298.15 K (kcal/mol): -1839.092082038
Atomization enthalpy at 298.15 K (kcal/mol): -1849.760362547
Atomization free energy at 298.15 K (kcal/mol): -1698.564579033