Molecule SMILES: CC1COC2(CC2O)C1
Rotational constants A, B, C (GHz): 3.47185, 1.07516, 0.9836
Dipole moment mu (Debye): 2.9067
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1302.9559
Zero-point vibrational energy (Hartree): 0.182229
Internal energy at 0 K (Hartree): -424.2161
Internal energy at 298.15 K (Hartree): -424.20714
Enthalpy at 298.15 K (Hartree): -424.206196
Free energy at 298.15 K (Hartree): -424.250296
Heat capacity at 298.15 K (cal/mol K): 34.54
Atomization energy at 0 K (kcal/mol): -1980.5828113581
Atomization energy at 298.15 K (kcal/mol): -1993.624330905
Atomization enthalpy at 298.15 K (kcal/mol): -2005.479230933
Atomization free energy at 298.15 K (kcal/mol): -1839.159225501