Molecule SMILES: CC1OC11CCCC1=O
Rotational constants A, B, C (GHz): 2.65663, 1.42481, 1.07394
Dipole moment mu (Debye): 3.4963
Isotropic polarizability alpha (Bohr^3): 76.28
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1174.7835
Zero-point vibrational energy (Hartree): 0.158547
Internal energy at 0 K (Hartree): -423.04726
Internal energy at 298.15 K (Hartree): -423.038649
Enthalpy at 298.15 K (Hartree): -423.037705
Free energy at 298.15 K (Hartree): -423.080699
Heat capacity at 298.15 K (cal/mol K): 32.396
Atomization energy at 0 K (kcal/mol): -1874.9768117121
Atomization energy at 298.15 K (kcal/mol): -1886.4602264121
Atomization enthalpy at 298.15 K (kcal/mol): -1897.12913443
Atomization free energy at 298.15 K (kcal/mol): -1746.4491633141