Molecule SMILES: CCC(C)C(C)CO
Rotational constants A, B, C (GHz): 3.65085, 1.04591, 0.86664
Dipole moment mu (Debye): 1.3036
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.341
Electronic spatial extent r2 (Bohr^2): 1410.9719
Zero-point vibrational energy (Hartree): 0.221258
Internal energy at 0 K (Hartree): -351.410262
Internal energy at 298.15 K (Hartree): -351.39935
Enthalpy at 298.15 K (Hartree): -351.398406
Free energy at 298.15 K (Hartree): -351.446793
Heat capacity at 298.15 K (cal/mol K): 39.176
Atomization energy at 0 K (kcal/mol): -2142.259877699
Atomization energy at 298.15 K (kcal/mol): -2156.7421579101
Atomization enthalpy at 298.15 K (kcal/mol): -2170.376673462
Atomization free energy at 298.15 K (kcal/mol): -1984.9427438901