Molecule SMILES: COCCCCC(C)O
Rotational constants A, B, C (GHz): 5.90329, 0.43473, 0.41764
Dipole moment mu (Debye): 0.4435
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 2670.0694
Zero-point vibrational energy (Hartree): 0.225986
Internal energy at 0 K (Hartree): -426.623
Internal energy at 298.15 K (Hartree): -426.611087
Enthalpy at 298.15 K (Hartree): -426.610143
Free energy at 298.15 K (Hartree): -426.661415
Heat capacity at 298.15 K (cal/mol K): 41.626
Atomization energy at 0 K (kcal/mol): -2235.2309836301
Atomization energy at 298.15 K (kcal/mol): -2249.9736800761
Atomization enthalpy at 298.15 K (kcal/mol): -2264.200564124
Atomization free energy at 298.15 K (kcal/mol): -2069.7129347