Molecule SMILES: NC(C#C)C1=NON=N1
Rotational constants A, B, C (GHz): 3.26533, 1.21032, 1.01801
Dipole moment mu (Debye): 3.1981
Isotropic polarizability alpha (Bohr^3): 64.92
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): -0.075
HOMO-LUMO gap (Hartree): 0.1925
Electronic spatial extent r2 (Bohr^2): 1129.6795
Zero-point vibrational energy (Hartree): 0.088016
Internal energy at 0 K (Hartree): -448.817175
Internal energy at 298.15 K (Hartree): -448.809047
Enthalpy at 298.15 K (Hartree): -448.808103
Free energy at 298.15 K (Hartree): -448.850953
Heat capacity at 298.15 K (cal/mol K): 28.827
Atomization energy at 0 K (kcal/mol): -1273.198190748
Atomization energy at 298.15 K (kcal/mol): -1279.6514933041
Atomization enthalpy at 298.15 K (kcal/mol): -1286.762425292
Atomization free energy at 298.15 K (kcal/mol): -1184.019749213