Molecule SMILES: OCC1COC2COC12
Rotational constants A, B, C (GHz): 3.12499, 1.29023, 1.05321
Dipole moment mu (Debye): 1.1758
Isotropic polarizability alpha (Bohr^3): 70.4
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3226
Electronic spatial extent r2 (Bohr^2): 1159.998
Zero-point vibrational energy (Hartree): 0.160429
Internal energy at 0 K (Hartree): -460.138751
Internal energy at 298.15 K (Hartree): -460.130554
Enthalpy at 298.15 K (Hartree): -460.12961
Free energy at 298.15 K (Hartree): -460.171894
Heat capacity at 298.15 K (cal/mol K): 30.723
Atomization energy at 0 K (kcal/mol): -1795.7123848681
Atomization energy at 298.15 K (kcal/mol): -1807.4549607851
Atomization enthalpy at 298.15 K (kcal/mol): -1818.1238688031
Atomization free energy at 298.15 K (kcal/mol): -1666.742970134