Molecule SMILES: N=C1OC=NC(=N1)C#C
Rotational constants A, B, C (GHz): 3.86079, 1.29369, 0.969
Dipole moment mu (Debye): 2.9938
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0948
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 1106.8417
Zero-point vibrational energy (Hartree): 0.077534
Internal energy at 0 K (Hartree): -431.654926
Internal energy at 298.15 K (Hartree): -431.647622
Enthalpy at 298.15 K (Hartree): -431.646678
Free energy at 298.15 K (Hartree): -431.687184
Heat capacity at 298.15 K (cal/mol K): 26.724
Atomization energy at 0 K (kcal/mol): -1320.332274265
Atomization energy at 298.15 K (kcal/mol): -1326.414719002
Atomization enthalpy at 298.15 K (kcal/mol): -1332.932654985
Atomization free energy at 298.15 K (kcal/mol): -1237.193606855