Molecule SMILES: CC(CO)CCCCO
Rotational constants A, B, C (GHz): 5.43902, 0.44944, 0.42988
Dipole moment mu (Debye): 0.0694
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3392
Electronic spatial extent r2 (Bohr^2): 2537.7399
Zero-point vibrational energy (Hartree): 0.226287
Internal energy at 0 K (Hartree): -426.623843
Internal energy at 298.15 K (Hartree): -426.611735
Enthalpy at 298.15 K (Hartree): -426.610791
Free energy at 298.15 K (Hartree): -426.662591
Heat capacity at 298.15 K (cal/mol K): 42.202
Atomization energy at 0 K (kcal/mol): -2235.7599737171
Atomization energy at 298.15 K (kcal/mol): -2250.3803059081
Atomization enthalpy at 298.15 K (kcal/mol): -2264.607189956
Atomization free energy at 298.15 K (kcal/mol): -2070.450885284