Molecule SMILES: CC(C)CCCCO
Rotational constants A, B, C (GHz): 5.86789, 0.62126, 0.58446
Dipole moment mu (Debye): 1.3816
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.3424
Electronic spatial extent r2 (Bohr^2): 1961.3632
Zero-point vibrational energy (Hartree): 0.2214
Internal energy at 0 K (Hartree): -351.414727
Internal energy at 298.15 K (Hartree): -351.403828
Enthalpy at 298.15 K (Hartree): -351.402884
Free energy at 298.15 K (Hartree): -351.451348
Heat capacity at 298.15 K (cal/mol K): 38.513
Atomization energy at 0 K (kcal/mol): -2145.0617053841
Atomization energy at 298.15 K (kcal/mol): -2159.552143212
Atomization enthalpy at 298.15 K (kcal/mol): -2173.186658764
Atomization free energy at 298.15 K (kcal/mol): -1987.8010473851