Molecule SMILES: CCCC(O)C(C)(C)O
Rotational constants A, B, C (GHz): 2.68542, 0.85473, 0.7792
Dipole moment mu (Debye): 0.1576
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3121
Electronic spatial extent r2 (Bohr^2): 1658.5449
Zero-point vibrational energy (Hartree): 0.224935
Internal energy at 0 K (Hartree): -426.639051
Internal energy at 298.15 K (Hartree): -426.627149
Enthalpy at 298.15 K (Hartree): -426.626205
Free energy at 298.15 K (Hartree): -426.675773
Heat capacity at 298.15 K (cal/mol K): 44.054
Atomization energy at 0 K (kcal/mol): -2245.3031305891
Atomization energy at 298.15 K (kcal/mol): -2260.052729634
Atomization enthalpy at 298.15 K (kcal/mol): -2274.2796136821
Atomization free energy at 298.15 K (kcal/mol): -2078.722708922