Molecule SMILES: CC(O)CCCCC#N
Rotational constants A, B, C (GHz): 5.97216, 0.46956, 0.44979
Dipole moment mu (Debye): 5.4388
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2726
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.3133
Electronic spatial extent r2 (Bohr^2): 2383.8198
Zero-point vibrational energy (Hartree): 0.192175
Internal energy at 0 K (Hartree): -404.376113
Internal energy at 298.15 K (Hartree): -404.365066
Enthalpy at 298.15 K (Hartree): -404.364121
Free energy at 298.15 K (Hartree): -404.413565
Heat capacity at 298.15 K (cal/mol K): 38.769
Atomization energy at 0 K (kcal/mol): -2068.72147048
Atomization energy at 298.15 K (kcal/mol): -2081.3419314881
Atomization enthalpy at 298.15 K (kcal/mol): -2093.789200012
Atomization free energy at 298.15 K (kcal/mol): -1922.603489794