Molecule SMILES: CC12CC3C(C13)C(O)C2
Rotational constants A, B, C (GHz): 2.75945, 1.6288, 1.39266
Dipole moment mu (Debye): 1.3608
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3258
Electronic spatial extent r2 (Bohr^2): 1034.5584
Zero-point vibrational energy (Hartree): 0.183983
Internal energy at 0 K (Hartree): -387.074703
Internal energy at 298.15 K (Hartree): -387.066812
Enthalpy at 298.15 K (Hartree): -387.065868
Free energy at 298.15 K (Hartree): -387.106408
Heat capacity at 298.15 K (cal/mol K): 32.658
Atomization energy at 0 K (kcal/mol): -2028.5307740481
Atomization energy at 298.15 K (kcal/mol): -2042.2437282251
Atomization enthalpy at 298.15 K (kcal/mol): -2054.098628253
Atomization free energy at 298.15 K (kcal/mol): -1885.8000869441