Molecule SMILES: CCCC(=O)CCC#N
Rotational constants A, B, C (GHz): 6.12404, 0.54165, 0.50531
Dipole moment mu (Debye): 3.994
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.2632
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 2141.4841
Zero-point vibrational energy (Hartree): 0.16825
Internal energy at 0 K (Hartree): -403.197319
Internal energy at 298.15 K (Hartree): -403.186598
Enthalpy at 298.15 K (Hartree): -403.185654
Free energy at 298.15 K (Hartree): -403.235278
Heat capacity at 298.15 K (cal/mol K): 36.416
Atomization energy at 0 K (kcal/mol): -1956.8692462481
Atomization energy at 298.15 K (kcal/mol): -1967.917169702
Atomization enthalpy at 298.15 K (kcal/mol): -1979.179073725
Atomization free energy at 298.15 K (kcal/mol): -1824.440374397