Molecule SMILES: OC1CC2(CO2)C2OC12
Rotational constants A, B, C (GHz): 3.3106, 1.36006, 1.13571
Dipole moment mu (Debye): 2.3926
Isotropic polarizability alpha (Bohr^3): 67.23
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0692
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 1075.4202
Zero-point vibrational energy (Hartree): 0.13601
Internal energy at 0 K (Hartree): -458.92449
Internal energy at 298.15 K (Hartree): -458.916921
Enthalpy at 298.15 K (Hartree): -458.915977
Free energy at 298.15 K (Hartree): -458.956587
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1661.6042989331
Atomization energy at 298.15 K (kcal/mol): -1671.963845014
Atomization enthalpy at 298.15 K (kcal/mol): -1681.446761022
Atomization free energy at 298.15 K (kcal/mol): -1545.3494715571