Molecule SMILES: CCOC(C)C(O)CO
Rotational constants A, B, C (GHz): 2.23991, 0.92699, 0.77137
Dipole moment mu (Debye): 3.453
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0727
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1610.3203
Zero-point vibrational energy (Hartree): 0.203023
Internal energy at 0 K (Hartree): -462.557414
Internal energy at 298.15 K (Hartree): -462.546141
Enthalpy at 298.15 K (Hartree): -462.545197
Free energy at 298.15 K (Hartree): -462.594693
Heat capacity at 298.15 K (cal/mol K): 40.309
Atomization energy at 0 K (kcal/mol): -2057.7419455071
Atomization energy at 298.15 K (kcal/mol): -2071.1085147161
Atomization enthalpy at 298.15 K (kcal/mol): -2084.149406754
Atomization free energy at 298.15 K (kcal/mol): -1904.6259844531