Molecule SMILES: N=C1OC=C(C=N1)C#N
Rotational constants A, B, C (GHz): 5.7505, 1.06118, 0.89586
Dipole moment mu (Debye): 2.4593
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0985
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1170.8965
Zero-point vibrational energy (Hartree): 0.078917
Internal energy at 0 K (Hartree): -431.700161
Internal energy at 298.15 K (Hartree): -431.693053
Enthalpy at 298.15 K (Hartree): -431.692109
Free energy at 298.15 K (Hartree): -431.732383
Heat capacity at 298.15 K (cal/mol K): 25.839
Atomization energy at 0 K (kcal/mol): -1348.71764388
Atomization energy at 298.15 K (kcal/mol): -1354.923080381
Atomization enthalpy at 298.15 K (kcal/mol): -1361.441016364
Atomization free energy at 298.15 K (kcal/mol): -1265.556386146