Molecule SMILES: CC1C2OC3C(O2)C13O
Rotational constants A, B, C (GHz): 2.38139, 2.09807, 1.54717
Dipole moment mu (Debye): 1.9911
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0589
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 905.6905
Zero-point vibrational energy (Hartree): 0.1366
Internal energy at 0 K (Hartree): -458.939722
Internal energy at 298.15 K (Hartree): -458.932505
Enthalpy at 298.15 K (Hartree): -458.931561
Free energy at 298.15 K (Hartree): -458.970943
Heat capacity at 298.15 K (cal/mol K): 29.149
Atomization energy at 0 K (kcal/mol): -1671.1625160211
Atomization energy at 298.15 K (kcal/mol): -1681.7429452701
Atomization enthalpy at 298.15 K (kcal/mol): -1691.225861278
Atomization free energy at 298.15 K (kcal/mol): -1554.357990761