Molecule SMILES: O=C1C=C(ON=N1)C#C
Rotational constants A, B, C (GHz): 2.04422, 0.91435, 0.64663
Dipole moment mu (Debye): 3.5743
Isotropic polarizability alpha (Bohr^3): 66.46
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1564.8147
Zero-point vibrational energy (Hartree): 0.058235
Internal energy at 0 K (Hartree): -451.568553
Internal energy at 298.15 K (Hartree): -451.557471
Enthalpy at 298.15 K (Hartree): -451.556527
Free energy at 298.15 K (Hartree): -451.610939
Heat capacity at 298.15 K (cal/mol K): 32.713
Atomization energy at 0 K (kcal/mol): -1278.4033779031
Atomization energy at 298.15 K (kcal/mol): -1281.2265408941
Atomization enthalpy at 298.15 K (kcal/mol): -1287.1514808721
Atomization free energy at 298.15 K (kcal/mol): -1208.357685778