Molecule SMILES: CC12CC3C(CC1O)C23
Rotational constants A, B, C (GHz): 2.35882, 1.9265, 1.41357
Dipole moment mu (Debye): 1.3334
Isotropic polarizability alpha (Bohr^3): 80.77
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3203
Electronic spatial extent r2 (Bohr^2): 1010.3326
Zero-point vibrational energy (Hartree): 0.183792
Internal energy at 0 K (Hartree): -387.075556
Internal energy at 298.15 K (Hartree): -387.067534
Enthalpy at 298.15 K (Hartree): -387.06659
Free energy at 298.15 K (Hartree): -387.107421
Heat capacity at 298.15 K (cal/mol K): 32.896
Atomization energy at 0 K (kcal/mol): -2029.0660392251
Atomization energy at 298.15 K (kcal/mol): -2042.6967897231
Atomization enthalpy at 298.15 K (kcal/mol): -2054.551689751
Atomization free energy at 298.15 K (kcal/mol): -1886.4357535611