Molecule SMILES: CC12CC1(O)CC(O)C2
Rotational constants A, B, C (GHz): 2.61842, 1.34945, 1.08958
Dipole moment mu (Debye): 2.3911
Isotropic polarizability alpha (Bohr^3): 78.36
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1190.7311
Zero-point vibrational energy (Hartree): 0.181913
Internal energy at 0 K (Hartree): -424.226724
Internal energy at 298.15 K (Hartree): -424.217566
Enthalpy at 298.15 K (Hartree): -424.216622
Free energy at 298.15 K (Hartree): -424.259757
Heat capacity at 298.15 K (cal/mol K): 36.204
Atomization energy at 0 K (kcal/mol): -1987.2494669741
Atomization energy at 298.15 K (kcal/mol): -2000.166739739
Atomization enthalpy at 298.15 K (kcal/mol): -2012.021639767
Atomization free energy at 298.15 K (kcal/mol): -1845.09608815