Molecule SMILES: C1CC2=CC3OC3C2O1
Rotational constants A, B, C (GHz): 3.38641, 1.65959, 1.33392
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 72.66
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0118
HOMO-LUMO gap (Hartree): 0.2316
Electronic spatial extent r2 (Bohr^2): 962.1918
Zero-point vibrational energy (Hartree): 0.138172
Internal energy at 0 K (Hartree): -421.801899
Internal energy at 298.15 K (Hartree): -421.795139
Enthalpy at 298.15 K (Hartree): -421.794195
Free energy at 298.15 K (Hartree): -421.833205
Heat capacity at 298.15 K (cal/mol K): 26.801
Atomization energy at 0 K (kcal/mol): -1721.3531958771
Atomization energy at 298.15 K (kcal/mol): -1732.2210242481
Atomization enthalpy at 298.15 K (kcal/mol): -1741.703940256
Atomization free energy at 298.15 K (kcal/mol): -1604.8580325541