Molecule SMILES: OCC12CC1OCOC2
Rotational constants A, B, C (GHz): 3.15923, 1.27464, 1.07271
Dipole moment mu (Debye): 1.0575
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3191
Electronic spatial extent r2 (Bohr^2): 1151.6233
Zero-point vibrational energy (Hartree): 0.160318
Internal energy at 0 K (Hartree): -460.136015
Internal energy at 298.15 K (Hartree): -460.127807
Enthalpy at 298.15 K (Hartree): -460.126863
Free energy at 298.15 K (Hartree): -460.16883
Heat capacity at 298.15 K (cal/mol K): 31.557
Atomization energy at 0 K (kcal/mol): -1793.9955202441
Atomization energy at 298.15 K (kcal/mol): -1805.7311935621
Atomization enthalpy at 298.15 K (kcal/mol): -1816.4001015801
Atomization free energy at 298.15 K (kcal/mol): -1664.820282558