Molecule SMILES: CCOC(C)CCO
Rotational constants A, B, C (GHz): 2.70691, 1.04462, 0.79936
Dipole moment mu (Debye): 1.7884
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3272
Electronic spatial extent r2 (Bohr^2): 1483.9115
Zero-point vibrational energy (Hartree): 0.197478
Internal energy at 0 K (Hartree): -387.337184
Internal energy at 298.15 K (Hartree): -387.326549
Enthalpy at 298.15 K (Hartree): -387.325605
Free energy at 298.15 K (Hartree): -387.373649
Heat capacity at 298.15 K (cal/mol K): 37.048
Atomization energy at 0 K (kcal/mol): -1960.069542148
Atomization energy at 298.15 K (kcal/mol): -1972.947909355
Atomization enthalpy at 298.15 K (kcal/mol): -1985.396432897
Atomization free energy at 298.15 K (kcal/mol): -1815.825930845