Molecule SMILES: NC1=C(OC(=N)N1)C#C
Rotational constants A, B, C (GHz): 2.95744, 1.3569, 0.93204
Dipole moment mu (Debye): 4.0641
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.1844
LUMO energy (Hartree): -0.0021
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1171.9991
Zero-point vibrational energy (Hartree): 0.10078
Internal energy at 0 K (Hartree): -432.858373
Internal energy at 298.15 K (Hartree): -432.849951
Enthalpy at 298.15 K (Hartree): -432.849007
Free energy at 298.15 K (Hartree): -432.891105
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1447.654477874
Atomization energy at 298.15 K (kcal/mol): -1454.812473037
Atomization enthalpy at 298.15 K (kcal/mol): -1462.51640103
Atomization free energy at 298.15 K (kcal/mol): -1351.442287958