Molecule SMILES: CCNC(=O)C#CC#N
Rotational constants A, B, C (GHz): 5.17122, 0.592, 0.55273
Dipole moment mu (Debye): 5.3964
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): -0.0822
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1924.5231
Zero-point vibrational energy (Hartree): 0.111582
Internal energy at 0 K (Hartree): -416.823356
Internal energy at 298.15 K (Hartree): -416.813665
Enthalpy at 298.15 K (Hartree): -416.812721
Free energy at 298.15 K (Hartree): -416.860269
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1574.285166565
Atomization energy at 298.15 K (kcal/mol): -1581.53603306
Atomization enthalpy at 298.15 K (kcal/mol): -1589.832957058
Atomization free energy at 298.15 K (kcal/mol): -1474.319217811