Molecule SMILES: CCNC(=O)CCC#N
Rotational constants A, B, C (GHz): 5.57913, 0.58251, 0.55647
Dipole moment mu (Debye): 5.1868
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1974.8772
Zero-point vibrational energy (Hartree): 0.158061
Internal energy at 0 K (Hartree): -419.26643
Internal energy at 298.15 K (Hartree): -419.255894
Enthalpy at 298.15 K (Hartree): -419.25495
Free energy at 298.15 K (Hartree): -419.304925
Heat capacity at 298.15 K (cal/mol K): 35.631
Atomization energy at 0 K (kcal/mol): -1851.6328494031
Atomization energy at 298.15 K (kcal/mol): -1861.907681769
Atomization enthalpy at 298.15 K (kcal/mol): -1872.576589787
Atomization free energy at 298.15 K (kcal/mol): -1725.917696343