Molecule SMILES: CC12CC(C1O)C(O)C2
Rotational constants A, B, C (GHz): 2.4934, 1.50588, 1.24635
Dipole moment mu (Debye): 1.27
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0752
HOMO-LUMO gap (Hartree): 0.3239
Electronic spatial extent r2 (Bohr^2): 1107.19
Zero-point vibrational energy (Hartree): 0.182841
Internal energy at 0 K (Hartree): -424.215543
Internal energy at 298.15 K (Hartree): -424.206818
Enthalpy at 298.15 K (Hartree): -424.205874
Free energy at 298.15 K (Hartree): -424.248055
Heat capacity at 298.15 K (cal/mol K): 34.974
Atomization energy at 0 K (kcal/mol): -1980.2332888451
Atomization energy at 298.15 K (kcal/mol): -1993.4222730071
Atomization enthalpy at 298.15 K (kcal/mol): -2005.277173035
Atomization free energy at 298.15 K (kcal/mol): -1837.7529778321