Molecule SMILES: CCOC(C)(C)CCO
Rotational constants A, B, C (GHz): 2.02456, 0.93788, 0.76879
Dipole moment mu (Debye): 2.0559
Isotropic polarizability alpha (Bohr^3): 85.87
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1657.7638
Zero-point vibrational energy (Hartree): 0.225078
Internal energy at 0 K (Hartree): -426.624916
Internal energy at 298.15 K (Hartree): -426.612907
Enthalpy at 298.15 K (Hartree): -426.611962
Free energy at 298.15 K (Hartree): -426.66295
Heat capacity at 298.15 K (cal/mol K): 43.098
Atomization energy at 0 K (kcal/mol): -2236.4332908741
Atomization energy at 298.15 K (kcal/mol): -2251.1157464561
Atomization enthalpy at 298.15 K (kcal/mol): -2265.342002995
Atomization free energy at 298.15 K (kcal/mol): -2070.6761610151