Molecule SMILES: CC12CC1(CO)C1OC21
Rotational constants A, B, C (GHz): 2.44885, 1.45927, 1.17823
Dipole moment mu (Debye): 1.4249
Isotropic polarizability alpha (Bohr^3): 74.76
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1121.9931
Zero-point vibrational energy (Hartree): 0.157899
Internal energy at 0 K (Hartree): -422.963762
Internal energy at 298.15 K (Hartree): -422.954975
Enthalpy at 298.15 K (Hartree): -422.954031
Free energy at 298.15 K (Hartree): -422.997289
Heat capacity at 298.15 K (cal/mol K): 33.228
Atomization energy at 0 K (kcal/mol): -1822.58106523
Atomization energy at 298.15 K (kcal/mol): -1833.9540383461
Atomization enthalpy at 298.15 K (kcal/mol): -1844.622946364
Atomization free energy at 298.15 K (kcal/mol): -1694.1086376241