Molecule SMILES: OC1C2CC3C(O2)C13O
Rotational constants A, B, C (GHz): 2.38144, 2.06593, 1.55739
Dipole moment mu (Debye): 2.0956
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0575
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 898.3661
Zero-point vibrational energy (Hartree): 0.137358
Internal energy at 0 K (Hartree): -458.944134
Internal energy at 298.15 K (Hartree): -458.936972
Enthalpy at 298.15 K (Hartree): -458.936028
Free energy at 298.15 K (Hartree): -458.975209
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1673.9310857291
Atomization energy at 298.15 K (kcal/mol): -1684.5460279731
Atomization enthalpy at 298.15 K (kcal/mol): -1694.0289439811
Atomization free energy at 298.15 K (kcal/mol): -1557.034944155