Molecule SMILES: OC(C#C)C1=NON=N1
Rotational constants A, B, C (GHz): 3.29314, 1.2094, 1.02253
Dipole moment mu (Debye): 2.1331
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2957
LUMO energy (Hartree): -0.0808
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1109.3192
Zero-point vibrational energy (Hartree): 0.075179
Internal energy at 0 K (Hartree): -468.69491
Internal energy at 298.15 K (Hartree): -468.686926
Enthalpy at 298.15 K (Hartree): -468.685982
Free energy at 298.15 K (Hartree): -468.728573
Heat capacity at 298.15 K (cal/mol K): 28.02
Atomization energy at 0 K (kcal/mol): -1208.746741358
Atomization energy at 298.15 K (kcal/mol): -1214.4018524661
Atomization enthalpy at 298.15 K (kcal/mol): -1220.9197884491
Atomization free energy at 298.15 K (kcal/mol): -1126.2337004211