Molecule SMILES: CNC(C#N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.47009, 1.18947, 0.92452
Dipole moment mu (Debye): 2.7152
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1269.5387
Zero-point vibrational energy (Hartree): 0.109792
Internal energy at 0 K (Hartree): -416.775701
Internal energy at 298.15 K (Hartree): -416.765941
Enthalpy at 298.15 K (Hartree): -416.764997
Free energy at 298.15 K (Hartree): -416.811116
Heat capacity at 298.15 K (cal/mol K): 33.489
Atomization energy at 0 K (kcal/mol): -1544.38122517
Atomization energy at 298.15 K (kcal/mol): -1551.588793544
Atomization enthalpy at 298.15 K (kcal/mol): -1559.885717542
Atomization free energy at 298.15 K (kcal/mol): -1443.475267934