Molecule SMILES: CC(=O)NCCCC#N
Rotational constants A, B, C (GHz): 4.52468, 0.57464, 0.56098
Dipole moment mu (Debye): 5.4718
Isotropic polarizability alpha (Bohr^3): 78.05
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2732
Electronic spatial extent r2 (Bohr^2): 1972.344
Zero-point vibrational energy (Hartree): 0.157933
Internal energy at 0 K (Hartree): -419.264686
Internal energy at 298.15 K (Hartree): -419.254046
Enthalpy at 298.15 K (Hartree): -419.253102
Free energy at 298.15 K (Hartree): -419.302962
Heat capacity at 298.15 K (cal/mol K): 35.783
Atomization energy at 0 K (kcal/mol): -1850.538473707
Atomization energy at 298.15 K (kcal/mol): -1860.748045137
Atomization enthalpy at 298.15 K (kcal/mol): -1871.416953155
Atomization free energy at 298.15 K (kcal/mol): -1724.685896176