Molecule SMILES: CC12C3CC1(C)C(O)C23
Rotational constants A, B, C (GHz): 2.05171, 1.68491, 1.59156
Dipole moment mu (Debye): 1.8497
Isotropic polarizability alpha (Bohr^3): 82.19
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0702
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1046.6399
Zero-point vibrational energy (Hartree): 0.181751
Internal energy at 0 K (Hartree): -387.050037
Internal energy at 298.15 K (Hartree): -387.041184
Enthalpy at 298.15 K (Hartree): -387.04024
Free energy at 298.15 K (Hartree): -387.082739
Heat capacity at 298.15 K (cal/mol K): 34.908
Atomization energy at 0 K (kcal/mol): -2013.052637054
Atomization energy at 298.15 K (kcal/mol): -2026.1619275731
Atomization enthalpy at 298.15 K (kcal/mol): -2038.016827601
Atomization free energy at 298.15 K (kcal/mol): -1870.9475764231