Molecule SMILES: OCCOC1OCC=C1
Rotational constants A, B, C (GHz): 3.33207, 1.14433, 0.92099
Dipole moment mu (Debye): 2.7864
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 1280.4355
Zero-point vibrational energy (Hartree): 0.159417
Internal energy at 0 K (Hartree): -460.156237
Internal energy at 298.15 K (Hartree): -460.147613
Enthalpy at 298.15 K (Hartree): -460.146669
Free energy at 298.15 K (Hartree): -460.190415
Heat capacity at 298.15 K (cal/mol K): 31.85
Atomization energy at 0 K (kcal/mol): -1806.685007242
Atomization energy at 298.15 K (kcal/mol): -1818.159636816
Atomization enthalpy at 298.15 K (kcal/mol): -1828.828544834
Atomization free energy at 298.15 K (kcal/mol): -1678.365064323