Molecule SMILES: CC12CC(CO1)C21CO1
Rotational constants A, B, C (GHz): 2.37947, 1.85244, 1.49397
Dipole moment mu (Debye): 0.8877
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3162
Electronic spatial extent r2 (Bohr^2): 979.0193
Zero-point vibrational energy (Hartree): 0.159108
Internal energy at 0 K (Hartree): -422.981774
Internal energy at 298.15 K (Hartree): -422.97398
Enthalpy at 298.15 K (Hartree): -422.973036
Free energy at 298.15 K (Hartree): -423.013591
Heat capacity at 298.15 K (cal/mol K): 31.09
Atomization energy at 0 K (kcal/mol): -1833.883757338
Atomization energy at 298.15 K (kcal/mol): -1845.879846891
Atomization enthalpy at 298.15 K (kcal/mol): -1856.548754909
Atomization free energy at 298.15 K (kcal/mol): -1704.3382893421