Molecule SMILES: CNC(=O)CCCC#N
Rotational constants A, B, C (GHz): 6.30353, 0.53913, 0.51482
Dipole moment mu (Debye): 6.7088
Isotropic polarizability alpha (Bohr^3): 78.63
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 2081.9846
Zero-point vibrational energy (Hartree): 0.158183
Internal energy at 0 K (Hartree): -419.262392
Internal energy at 298.15 K (Hartree): -419.251787
Enthalpy at 298.15 K (Hartree): -419.250843
Free energy at 298.15 K (Hartree): -419.300182
Heat capacity at 298.15 K (cal/mol K): 35.624
Atomization energy at 0 K (kcal/mol): -1849.098968061
Atomization energy at 298.15 K (kcal/mol): -1859.330502306
Atomization enthalpy at 298.15 K (kcal/mol): -1869.999410324
Atomization free energy at 298.15 K (kcal/mol): -1722.941421156