Molecule SMILES: N=C1NC(C#N)C1C#C
Rotational constants A, B, C (GHz): 2.29598, 1.5452, 1.01996
Dipole moment mu (Debye): 3.2759
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1117.8129
Zero-point vibrational energy (Hartree): 0.099947
Internal energy at 0 K (Hartree): -395.689233
Internal energy at 298.15 K (Hartree): -395.680725
Enthalpy at 298.15 K (Hartree): -395.67978
Free energy at 298.15 K (Hartree): -395.722785
Heat capacity at 298.15 K (cal/mol K): 30.855
Atomization energy at 0 K (kcal/mol): -1478.193458377
Atomization energy at 298.15 K (kcal/mol): -1485.298115275
Atomization enthalpy at 298.15 K (kcal/mol): -1493.001415759
Atomization free energy at 298.15 K (kcal/mol): -1382.751849513