Molecule SMILES: N=C1OC(=CC=N1)C#C
Rotational constants A, B, C (GHz): 3.61626, 1.31246, 0.96297
Dipole moment mu (Debye): 4.4805
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1456
Electronic spatial extent r2 (Bohr^2): 1126.9424
Zero-point vibrational energy (Hartree): 0.089432
Internal energy at 0 K (Hartree): -415.597762
Internal energy at 298.15 K (Hartree): -415.590329
Enthalpy at 298.15 K (Hartree): -415.589385
Free energy at 298.15 K (Hartree): -415.630201
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1433.065521133
Atomization energy at 298.15 K (kcal/mol): -1439.956197462
Atomization enthalpy at 298.15 K (kcal/mol): -1447.06712945
Atomization free energy at 298.15 K (kcal/mol): -1343.663058885