Molecule SMILES: N=C1OC=CC(=N1)C#C
Rotational constants A, B, C (GHz): 3.71452, 1.27037, 0.94662
Dipole moment mu (Debye): 4.8129
Isotropic polarizability alpha (Bohr^3): 80.68
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0858
HOMO-LUMO gap (Hartree): 0.1516
Electronic spatial extent r2 (Bohr^2): 1142.2403
Zero-point vibrational energy (Hartree): 0.089099
Internal energy at 0 K (Hartree): -415.595536
Internal energy at 298.15 K (Hartree): -415.588074
Enthalpy at 298.15 K (Hartree): -415.58713
Free energy at 298.15 K (Hartree): -415.627906
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1431.668686099
Atomization energy at 298.15 K (kcal/mol): -1438.541164667
Atomization enthalpy at 298.15 K (kcal/mol): -1445.652096655
Atomization free energy at 298.15 K (kcal/mol): -1342.22292573