Molecule SMILES: CC1C2CC(O)C(O)C12
Rotational constants A, B, C (GHz): 2.07942, 1.61609, 1.48379
Dipole moment mu (Debye): 2.9324
Isotropic polarizability alpha (Bohr^3): 77.16
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1060.6444
Zero-point vibrational energy (Hartree): 0.183101
Internal energy at 0 K (Hartree): -424.21813
Internal energy at 298.15 K (Hartree): -424.208971
Enthalpy at 298.15 K (Hartree): -424.208026
Free energy at 298.15 K (Hartree): -424.251938
Heat capacity at 298.15 K (cal/mol K): 35.05
Atomization energy at 0 K (kcal/mol): -1981.856654628
Atomization energy at 298.15 K (kcal/mol): -1994.7732998841
Atomization enthalpy at 298.15 K (kcal/mol): -2006.6275724031
Atomization free energy at 298.15 K (kcal/mol): -1840.1895952791