Molecule SMILES: CCCCC(C)(O)CO
Rotational constants A, B, C (GHz): 3.95775, 0.63738, 0.62745
Dipole moment mu (Debye): 2.2489
Isotropic polarizability alpha (Bohr^3): 85.97
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0621
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1943.7389
Zero-point vibrational energy (Hartree): 0.225978
Internal energy at 0 K (Hartree): -426.636237
Internal energy at 298.15 K (Hartree): -426.624456
Enthalpy at 298.15 K (Hartree): -426.623512
Free energy at 298.15 K (Hartree): -426.673355
Heat capacity at 298.15 K (cal/mol K): 42.984
Atomization energy at 0 K (kcal/mol): -2243.5373202631
Atomization energy at 298.15 K (kcal/mol): -2258.3628478971
Atomization enthalpy at 298.15 K (kcal/mol): -2272.5897319451
Atomization free energy at 298.15 K (kcal/mol): -2077.2053921601