Molecule SMILES: CCCCC(CO)OC
Rotational constants A, B, C (GHz): 2.58925, 0.71254, 0.6062
Dipole moment mu (Debye): 2.0677
Isotropic polarizability alpha (Bohr^3): 86.4
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 1968.0588
Zero-point vibrational energy (Hartree): 0.2267
Internal energy at 0 K (Hartree): -426.622671
Internal energy at 298.15 K (Hartree): -426.610996
Enthalpy at 298.15 K (Hartree): -426.610052
Free energy at 298.15 K (Hartree): -426.660525
Heat capacity at 298.15 K (cal/mol K): 41.22
Atomization energy at 0 K (kcal/mol): -2235.0245331691
Atomization energy at 298.15 K (kcal/mol): -2249.9165767571
Atomization enthalpy at 298.15 K (kcal/mol): -2264.143460805
Atomization free energy at 298.15 K (kcal/mol): -2069.1544516901