Molecule SMILES: CC12CC1(O)C(O)C=C2
Rotational constants A, B, C (GHz): 2.3605, 1.71569, 1.31491
Dipole moment mu (Debye): 2.0498
Isotropic polarizability alpha (Bohr^3): 76.53
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1042.1388
Zero-point vibrational energy (Hartree): 0.158748
Internal energy at 0 K (Hartree): -423.0217
Internal energy at 298.15 K (Hartree): -423.013163
Enthalpy at 298.15 K (Hartree): -423.012219
Free energy at 298.15 K (Hartree): -423.054156
Heat capacity at 298.15 K (cal/mol K): 33.979
Atomization energy at 0 K (kcal/mol): -1858.9376816721
Atomization energy at 298.15 K (kcal/mol): -1870.4675320381
Atomization enthalpy at 298.15 K (kcal/mol): -1881.1364400561
Atomization free energy at 298.15 K (kcal/mol): -1729.793191927