Molecule SMILES: OCC12C3CC1COC23
Rotational constants A, B, C (GHz): 2.69848, 1.52383, 1.35923
Dipole moment mu (Debye): 0.9917
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0684
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1033.1524
Zero-point vibrational energy (Hartree): 0.160871
Internal energy at 0 K (Hartree): -422.988269
Internal energy at 298.15 K (Hartree): -422.980574
Enthalpy at 298.15 K (Hartree): -422.97963
Free energy at 298.15 K (Hartree): -423.020566
Heat capacity at 298.15 K (cal/mol K): 30.185
Atomization energy at 0 K (kcal/mol): -1837.9594282931
Atomization energy at 298.15 K (kcal/mol): -1850.0176412371
Atomization enthalpy at 298.15 K (kcal/mol): -1860.686549255
Atomization free energy at 298.15 K (kcal/mol): -1708.715164617