Molecule SMILES: N=C1OC=NC(=C1)C#C
Rotational constants A, B, C (GHz): 3.86538, 1.22649, 0.93106
Dipole moment mu (Debye): 1.2125
Isotropic polarizability alpha (Bohr^3): 80.84
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1156.7201
Zero-point vibrational energy (Hartree): 0.089559
Internal energy at 0 K (Hartree): -415.606069
Internal energy at 298.15 K (Hartree): -415.598701
Enthalpy at 298.15 K (Hartree): -415.597757
Free energy at 298.15 K (Hartree): -415.638097
Heat capacity at 298.15 K (cal/mol K): 27.687
Atomization energy at 0 K (kcal/mol): -1438.278238396
Atomization energy at 298.15 K (kcal/mol): -1445.20970281
Atomization enthalpy at 298.15 K (kcal/mol): -1452.320634798
Atomization free energy at 298.15 K (kcal/mol): -1348.617869949