Molecule SMILES: CCCC(C)CCO
Rotational constants A, B, C (GHz): 4.78057, 0.71908, 0.65464
Dipole moment mu (Debye): 1.3804
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.261
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 1784.4509
Zero-point vibrational energy (Hartree): 0.221625
Internal energy at 0 K (Hartree): -351.41268
Internal energy at 298.15 K (Hartree): -351.401793
Enthalpy at 298.15 K (Hartree): -351.400849
Free energy at 298.15 K (Hartree): -351.449117
Heat capacity at 298.15 K (cal/mol K): 38.496
Atomization energy at 0 K (kcal/mol): -2143.7771944611
Atomization energy at 298.15 K (kcal/mol): -2158.2751623971
Atomization enthalpy at 298.15 K (kcal/mol): -2171.909677949
Atomization free energy at 298.15 K (kcal/mol): -1986.4010748061