Molecule SMILES: CCOC(CC)CO
Rotational constants A, B, C (GHz): 2.094, 1.49798, 1.00297
Dipole moment mu (Debye): 2.1241
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3225
Electronic spatial extent r2 (Bohr^2): 1277.7389
Zero-point vibrational energy (Hartree): 0.198085
Internal energy at 0 K (Hartree): -387.339668
Internal energy at 298.15 K (Hartree): -387.329343
Enthalpy at 298.15 K (Hartree): -387.328399
Free energy at 298.15 K (Hartree): -387.375499
Heat capacity at 298.15 K (cal/mol K): 36.466
Atomization energy at 0 K (kcal/mol): -1961.6282745041
Atomization energy at 298.15 K (kcal/mol): -1974.701169501
Atomization enthalpy at 298.15 K (kcal/mol): -1987.149693043
Atomization free energy at 298.15 K (kcal/mol): -1816.986822495