Molecule SMILES: C(C#CCNC=O)C#N
Rotational constants A, B, C (GHz): 5.2078, 0.52856, 0.50817
Dipole moment mu (Debye): 0.6192
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0038
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 2051.3854
Zero-point vibrational energy (Hartree): 0.111463
Internal energy at 0 K (Hartree): -416.810819
Internal energy at 298.15 K (Hartree): -416.801096
Enthalpy at 298.15 K (Hartree): -416.800151
Free energy at 298.15 K (Hartree): -416.848904
Heat capacity at 298.15 K (cal/mol K): 32.085
Atomization energy at 0 K (kcal/mol): -1566.418086232
Atomization energy at 298.15 K (kcal/mol): -1573.648872439
Atomization enthalpy at 298.15 K (kcal/mol): -1581.945168928
Atomization free energy at 298.15 K (kcal/mol): -1467.187578026