Molecule SMILES: O=COC1CCOC1
Rotational constants A, B, C (GHz): 5.48004, 1.13057, 1.05238
Dipole moment mu (Debye): 3.2946
Isotropic polarizability alpha (Bohr^3): 62.31
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1104.8052
Zero-point vibrational energy (Hartree): 0.130715
Internal energy at 0 K (Hartree): -420.89964
Internal energy at 298.15 K (Hartree): -420.891955
Enthalpy at 298.15 K (Hartree): -420.891011
Free energy at 298.15 K (Hartree): -420.93343
Heat capacity at 298.15 K (cal/mol K): 26.591
Atomization energy at 0 K (kcal/mol): -1549.858751231
Atomization energy at 298.15 K (kcal/mol): -1559.256326015
Atomization enthalpy at 298.15 K (kcal/mol): -1568.146873527
Atomization free energy at 298.15 K (kcal/mol): -1443.793414997