Molecule SMILES: CCOC(C)CCCO
Rotational constants A, B, C (GHz): 2.19059, 0.70595, 0.55879
Dipole moment mu (Debye): 1.2834
Isotropic polarizability alpha (Bohr^3): 87.23
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3288
Electronic spatial extent r2 (Bohr^2): 2062.0264
Zero-point vibrational energy (Hartree): 0.225698
Internal energy at 0 K (Hartree): -426.625306
Internal energy at 298.15 K (Hartree): -426.613259
Enthalpy at 298.15 K (Hartree): -426.612315
Free energy at 298.15 K (Hartree): -426.664192
Heat capacity at 298.15 K (cal/mol K): 41.922
Atomization energy at 0 K (kcal/mol): -2236.6780193841
Atomization energy at 298.15 K (kcal/mol): -2251.3366296241
Atomization enthalpy at 298.15 K (kcal/mol): -2265.563513672
Atomization free energy at 298.15 K (kcal/mol): -2071.455527193