Molecule SMILES: O=C1C=C(ON=N1)C#N
Rotational constants A, B, C (GHz): 2.02698, 0.92836, 0.66578
Dipole moment mu (Debye): 3.8078
Isotropic polarizability alpha (Bohr^3): 60.8
HOMO energy (Hartree): -0.2923
LUMO energy (Hartree): -0.0954
HOMO-LUMO gap (Hartree): 0.1969
Electronic spatial extent r2 (Bohr^2): 1511.5929
Zero-point vibrational energy (Hartree): 0.04774
Internal energy at 0 K (Hartree): -467.66848
Internal energy at 298.15 K (Hartree): -467.65775
Enthalpy at 298.15 K (Hartree): -467.656806
Free energy at 298.15 K (Hartree): -467.710202
Heat capacity at 298.15 K (cal/mol K): 30.834
Atomization energy at 0 K (kcal/mol): -1192.504298402
Atomization energy at 298.15 K (kcal/mol): -1194.6591643081
Atomization enthalpy at 298.15 K (kcal/mol): -1199.9911082811
Atomization free energy at 298.15 K (kcal/mol): -1128.419314268