Molecule SMILES: CCOC(C)(C)CO
Rotational constants A, B, C (GHz): 3.75961, 1.08948, 1.05453
Dipole moment mu (Debye): 0.3949
Isotropic polarizability alpha (Bohr^3): 75.11
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.317
Electronic spatial extent r2 (Bohr^2): 1266.2067
Zero-point vibrational energy (Hartree): 0.196566
Internal energy at 0 K (Hartree): -387.33825
Internal energy at 298.15 K (Hartree): -387.327567
Enthalpy at 298.15 K (Hartree): -387.326623
Free energy at 298.15 K (Hartree): -387.37373
Heat capacity at 298.15 K (cal/mol K): 38.259
Atomization energy at 0 K (kcal/mol): -1960.7384667421
Atomization energy at 298.15 K (kcal/mol): -1973.586713517
Atomization enthalpy at 298.15 K (kcal/mol): -1986.035237059
Atomization free energy at 298.15 K (kcal/mol): -1815.876759074