Molecule SMILES: O=CC1OCC2CC2O1
Rotational constants A, B, C (GHz): 3.86684, 1.18791, 1.01022
Dipole moment mu (Debye): 3.7105
Isotropic polarizability alpha (Bohr^3): 68.6
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1162.8906
Zero-point vibrational energy (Hartree): 0.135701
Internal energy at 0 K (Hartree): -458.944498
Internal energy at 298.15 K (Hartree): -458.936622
Enthalpy at 298.15 K (Hartree): -458.935678
Free energy at 298.15 K (Hartree): -458.977636
Heat capacity at 298.15 K (cal/mol K): 29.29
Atomization energy at 0 K (kcal/mol): -1674.1594990051
Atomization energy at 298.15 K (kcal/mol): -1684.326399823
Atomization enthalpy at 298.15 K (kcal/mol): -1693.809315831
Atomization free energy at 298.15 K (kcal/mol): -1558.557908498