Molecule SMILES: CCCOCC1CO1
Rotational constants A, B, C (GHz): 9.06463, 0.67544, 0.65869
Dipole moment mu (Debye): 2.3215
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3411
Electronic spatial extent r2 (Bohr^2): 1745.5864
Zero-point vibrational energy (Hartree): 0.174995
Internal energy at 0 K (Hartree): -386.109162
Internal energy at 298.15 K (Hartree): -386.099712
Enthalpy at 298.15 K (Hartree): -386.098768
Free energy at 298.15 K (Hartree): -386.144522
Heat capacity at 298.15 K (cal/mol K): 32.537
Atomization energy at 0 K (kcal/mol): -1817.3263048641
Atomization energy at 298.15 K (kcal/mol): -1829.171164748
Atomization enthalpy at 298.15 K (kcal/mol): -1840.43369628
Atomization free energy at 298.15 K (kcal/mol): -1685.760257888