Molecule SMILES: CC12CC3(O)C(O1)C23O
Rotational constants A, B, C (GHz): 2.56068, 1.61308, 1.38654
Dipole moment mu (Debye): 0.7204
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.2749
Electronic spatial extent r2 (Bohr^2): 1000.9472
Zero-point vibrational energy (Hartree): 0.133506
Internal energy at 0 K (Hartree): -458.885166
Internal energy at 298.15 K (Hartree): -458.876759
Enthalpy at 298.15 K (Hartree): -458.875815
Free energy at 298.15 K (Hartree): -458.917459
Heat capacity at 298.15 K (cal/mol K): 32.819
Atomization energy at 0 K (kcal/mol): -1636.9281350171
Atomization energy at 298.15 K (kcal/mol): -1646.761828556
Atomization enthalpy at 298.15 K (kcal/mol): -1656.244744564
Atomization free energy at 298.15 K (kcal/mol): -1520.796299405