Molecule SMILES: CC12CC(CO1)C1CC21
Rotational constants A, B, C (GHz): 2.47607, 1.95211, 1.64395
Dipole moment mu (Debye): 1.4871
Isotropic polarizability alpha (Bohr^3): 80.48
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3256
Electronic spatial extent r2 (Bohr^2): 955.9686
Zero-point vibrational energy (Hartree): 0.185262
Internal energy at 0 K (Hartree): -387.085459
Internal energy at 298.15 K (Hartree): -387.078326
Enthalpy at 298.15 K (Hartree): -387.077382
Free energy at 298.15 K (Hartree): -387.116283
Heat capacity at 298.15 K (cal/mol K): 30.828
Atomization energy at 0 K (kcal/mol): -2035.2802608521
Atomization energy at 298.15 K (kcal/mol): -2049.4688668511
Atomization enthalpy at 298.15 K (kcal/mol): -2061.323766879
Atomization free energy at 298.15 K (kcal/mol): -1891.9967383191