Molecule SMILES: CCNC(=O)C#CC#C
Rotational constants A, B, C (GHz): 5.20214, 0.59636, 0.55796
Dipole moment mu (Debye): 3.6588
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0559
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1948.127
Zero-point vibrational energy (Hartree): 0.121733
Internal energy at 0 K (Hartree): -400.726366
Internal energy at 298.15 K (Hartree): -400.716268
Enthalpy at 298.15 K (Hartree): -400.715323
Free energy at 298.15 K (Hartree): -400.76358
Heat capacity at 298.15 K (cal/mol K): 34.885
Atomization energy at 0 K (kcal/mol): -1662.027239999
Atomization energy at 298.15 K (kcal/mol): -1669.911890584
Atomization enthalpy at 298.15 K (kcal/mol): -1678.801183078
Atomization free energy at 298.15 K (kcal/mol): -1555.872797487