Molecule SMILES: CCCCC(=O)OCC
Rotational constants A, B, C (GHz): 6.0932, 0.5249, 0.49206
Dipole moment mu (Debye): 1.7547
Isotropic polarizability alpha (Bohr^3): 84.35
HOMO energy (Hartree): -0.2642
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 2324.8653
Zero-point vibrational energy (Hartree): 0.20302
Internal energy at 0 K (Hartree): -425.481011
Internal energy at 298.15 K (Hartree): -425.469598
Enthalpy at 298.15 K (Hartree): -425.468654
Free energy at 298.15 K (Hartree): -425.519682
Heat capacity at 298.15 K (cal/mol K): 39.05
Atomization energy at 0 K (kcal/mol): -2146.4742281431
Atomization energy at 298.15 K (kcal/mol): -2159.7535736011
Atomization enthalpy at 298.15 K (kcal/mol): -2172.7944656391
Atomization free energy at 298.15 K (kcal/mol): -1994.487783289