Molecule SMILES: OCC1CCOCC1O
Rotational constants A, B, C (GHz): 2.64957, 1.22629, 0.97274
Dipole moment mu (Debye): 0.9629
Isotropic polarizability alpha (Bohr^3): 74.18
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.3254
Electronic spatial extent r2 (Bohr^2): 1261.7015
Zero-point vibrational energy (Hartree): 0.183668
Internal energy at 0 K (Hartree): -461.362554
Internal energy at 298.15 K (Hartree): -461.353527
Enthalpy at 298.15 K (Hartree): -461.352583
Free energy at 298.15 K (Hartree): -461.396119
Heat capacity at 298.15 K (cal/mol K): 34.561
Atomization energy at 0 K (kcal/mol): -1935.8081616811
Atomization energy at 298.15 K (kcal/mol): -1948.807010616
Atomization enthalpy at 298.15 K (kcal/mol): -1960.661910644
Atomization free energy at 298.15 K (kcal/mol): -1793.7325939731