Molecule SMILES: CC12CC1(O)C(O)CO2
Rotational constants A, B, C (GHz): 2.18999, 1.78627, 1.37267
Dipole moment mu (Debye): 0.8148
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0598
HOMO-LUMO gap (Hartree): 0.2782
Electronic spatial extent r2 (Bohr^2): 1025.3604
Zero-point vibrational energy (Hartree): 0.158399
Internal energy at 0 K (Hartree): -460.148319
Internal energy at 298.15 K (Hartree): -460.139688
Enthalpy at 298.15 K (Hartree): -460.138744
Free energy at 298.15 K (Hartree): -460.180936
Heat capacity at 298.15 K (cal/mol K): 34.037
Atomization energy at 0 K (kcal/mol): -1801.7163909801
Atomization energy at 298.15 K (kcal/mol): -1813.186627991
Atomization enthalpy at 298.15 K (kcal/mol): -1823.855536009
Atomization free energy at 298.15 K (kcal/mol): -1672.416906512