Molecule SMILES: CC12CC1C(C)(CO)C2
Rotational constants A, B, C (GHz): 3.09021, 1.11189, 1.03298
Dipole moment mu (Debye): 1.1347
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1305.4237
Zero-point vibrational energy (Hartree): 0.204292
Internal energy at 0 K (Hartree): -388.266442
Internal energy at 298.15 K (Hartree): -388.256594
Enthalpy at 298.15 K (Hartree): -388.25565
Free energy at 298.15 K (Hartree): -388.300441
Heat capacity at 298.15 K (cal/mol K): 38.086
Atomization energy at 0 K (kcal/mol): -2148.506102285
Atomization energy at 298.15 K (kcal/mol): -2162.7681268371
Atomization enthalpy at 298.15 K (kcal/mol): -2175.809018875
Atomization free energy at 298.15 K (kcal/mol): -1993.8439590551