Molecule SMILES: OCC1OCC2CC2O1
Rotational constants A, B, C (GHz): 3.16675, 1.31706, 1.1301
Dipole moment mu (Debye): 3.2312
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3374
Electronic spatial extent r2 (Bohr^2): 1132.3832
Zero-point vibrational energy (Hartree): 0.16021
Internal energy at 0 K (Hartree): -460.140352
Internal energy at 298.15 K (Hartree): -460.132274
Enthalpy at 298.15 K (Hartree): -460.13133
Free energy at 298.15 K (Hartree): -460.173117
Heat capacity at 298.15 K (cal/mol K): 31.228
Atomization energy at 0 K (kcal/mol): -1796.7170267771
Atomization energy at 298.15 K (kcal/mol): -1808.534276265
Atomization enthalpy at 298.15 K (kcal/mol): -1819.203184283
Atomization free energy at 298.15 K (kcal/mol): -1667.510413641