Molecule SMILES: O=CC12CCOC1CO2
Rotational constants A, B, C (GHz): 2.53409, 1.63077, 1.31156
Dipole moment mu (Debye): 1.8866
Isotropic polarizability alpha (Bohr^3): 68.28
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0395
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1007.3724
Zero-point vibrational energy (Hartree): 0.135941
Internal energy at 0 K (Hartree): -458.956371
Internal energy at 298.15 K (Hartree): -458.948642
Enthalpy at 298.15 K (Hartree): -458.947698
Free energy at 298.15 K (Hartree): -458.988962
Heat capacity at 298.15 K (cal/mol K): 28.849
Atomization energy at 0 K (kcal/mol): -1681.6099133621
Atomization energy at 298.15 K (kcal/mol): -1691.8690580031
Atomization enthalpy at 298.15 K (kcal/mol): -1701.3519740111
Atomization free energy at 298.15 K (kcal/mol): -1565.6650754321