Molecule SMILES: CC1C2CC(O)(CO)C12
Rotational constants A, B, C (GHz): 2.64041, 1.31832, 1.08555
Dipole moment mu (Debye): 2.1069
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2977
Electronic spatial extent r2 (Bohr^2): 1201.3698
Zero-point vibrational energy (Hartree): 0.181646
Internal energy at 0 K (Hartree): -424.187884
Internal energy at 298.15 K (Hartree): -424.178632
Enthalpy at 298.15 K (Hartree): -424.177688
Free energy at 298.15 K (Hartree): -424.221342
Heat capacity at 298.15 K (cal/mol K): 36.079
Atomization energy at 0 K (kcal/mol): -1962.8770174141
Atomization energy at 298.15 K (kcal/mol): -1975.7353043331
Atomization enthalpy at 298.15 K (kcal/mol): -1987.590204361
Atomization free energy at 298.15 K (kcal/mol): -1820.9903299151