Molecule SMILES: CCCC(CC)CO
Rotational constants A, B, C (GHz): 3.10496, 0.97758, 0.79539
Dipole moment mu (Debye): 1.4413
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 1532.415
Zero-point vibrational energy (Hartree): 0.221543
Internal energy at 0 K (Hartree): -351.41203
Internal energy at 298.15 K (Hartree): -351.401132
Enthalpy at 298.15 K (Hartree): -351.400187
Free energy at 298.15 K (Hartree): -351.448574
Heat capacity at 298.15 K (cal/mol K): 38.557
Atomization energy at 0 K (kcal/mol): -2143.3693136111
Atomization energy at 298.15 K (kcal/mol): -2157.8603789481
Atomization enthalpy at 298.15 K (kcal/mol): -2171.494266991
Atomization free energy at 298.15 K (kcal/mol): -1986.0603374191