Molecule SMILES: CCOC(C)CC(C)O
Rotational constants A, B, C (GHz): 2.11603, 0.91897, 0.71861
Dipole moment mu (Debye): 1.1349
Isotropic polarizability alpha (Bohr^3): 86.01
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3173
Electronic spatial extent r2 (Bohr^2): 1699.9222
Zero-point vibrational energy (Hartree): 0.225244
Internal energy at 0 K (Hartree): -426.622783
Internal energy at 298.15 K (Hartree): -426.610924
Enthalpy at 298.15 K (Hartree): -426.60998
Free energy at 298.15 K (Hartree): -426.66142
Heat capacity at 298.15 K (cal/mol K): 42.578
Atomization energy at 0 K (kcal/mol): -2235.0948141771
Atomization energy at 298.15 K (kcal/mol): -2249.8713961091
Atomization enthalpy at 298.15 K (kcal/mol): -2264.098280157
Atomization free energy at 298.15 K (kcal/mol): -2069.7160722451