Molecule SMILES: N=C1C=C(OC=N1)C#N
Rotational constants A, B, C (GHz): 3.8756, 1.23783, 0.93818
Dipole moment mu (Debye): 2.5683
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.179
Electronic spatial extent r2 (Bohr^2): 1125.1136
Zero-point vibrational energy (Hartree): 0.079481
Internal energy at 0 K (Hartree): -431.698997
Internal energy at 298.15 K (Hartree): -431.691996
Enthalpy at 298.15 K (Hartree): -431.691052
Free energy at 298.15 K (Hartree): -431.730888
Heat capacity at 298.15 K (cal/mol K): 25.48
Atomization energy at 0 K (kcal/mol): -1347.9872234041
Atomization energy at 298.15 K (kcal/mol): -1354.259803368
Atomization enthalpy at 298.15 K (kcal/mol): -1360.777739351
Atomization free energy at 298.15 K (kcal/mol): -1264.618260191