Molecule SMILES: CC12CC(C1)C1(O)CC21
Rotational constants A, B, C (GHz): 2.94415, 1.52479, 1.37126
Dipole moment mu (Debye): 1.1437
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0845
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1050.93
Zero-point vibrational energy (Hartree): 0.183444
Internal energy at 0 K (Hartree): -387.053654
Internal energy at 298.15 K (Hartree): -387.045765
Enthalpy at 298.15 K (Hartree): -387.044821
Free energy at 298.15 K (Hartree): -387.085192
Heat capacity at 298.15 K (cal/mol K): 33.241
Atomization energy at 0 K (kcal/mol): -2015.3223371071
Atomization energy at 298.15 K (kcal/mol): -2029.0365463021
Atomization enthalpy at 298.15 K (kcal/mol): -2040.89144633
Atomization free energy at 298.15 K (kcal/mol): -1872.4868560001