Molecule SMILES: OC1COCCCC1=O
Rotational constants A, B, C (GHz): 1.93141, 1.7331, 1.37736
Dipole moment mu (Debye): 2.6068
Isotropic polarizability alpha (Bohr^3): 71.4
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1054.7179
Zero-point vibrational energy (Hartree): 0.160059
Internal energy at 0 K (Hartree): -460.174662
Internal energy at 298.15 K (Hartree): -460.166163
Enthalpy at 298.15 K (Hartree): -460.165219
Free energy at 298.15 K (Hartree): -460.207652
Heat capacity at 298.15 K (cal/mol K): 32.413
Atomization energy at 0 K (kcal/mol): -1818.2468605671
Atomization energy at 298.15 K (kcal/mol): -1829.799928766
Atomization enthalpy at 298.15 K (kcal/mol): -1840.468836784
Atomization free energy at 298.15 K (kcal/mol): -1689.181436956