Molecule SMILES: OCC1C2COC1CO2
Rotational constants A, B, C (GHz): 2.95872, 1.37091, 1.31105
Dipole moment mu (Debye): 2.1684
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.3094
Electronic spatial extent r2 (Bohr^2): 1057.5545
Zero-point vibrational energy (Hartree): 0.161257
Internal energy at 0 K (Hartree): -460.14967
Internal energy at 298.15 K (Hartree): -460.141912
Enthalpy at 298.15 K (Hartree): -460.140968
Free energy at 298.15 K (Hartree): -460.18216
Heat capacity at 298.15 K (cal/mol K): 30.103
Atomization energy at 0 K (kcal/mol): -1802.5641556391
Atomization energy at 298.15 K (kcal/mol): -1814.5822080071
Atomization enthalpy at 298.15 K (kcal/mol): -1825.251116025
Atomization free energy at 298.15 K (kcal/mol): -1673.184977528