Molecule SMILES: N=C1ON=CC(=N1)C#C
Rotational constants A, B, C (GHz): 3.75488, 1.27752, 0.95321
Dipole moment mu (Debye): 4.1018
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.1141
HOMO-LUMO gap (Hartree): 0.1469
Electronic spatial extent r2 (Bohr^2): 1120.9957
Zero-point vibrational energy (Hartree): 0.076377
Internal energy at 0 K (Hartree): -431.597745
Internal energy at 298.15 K (Hartree): -431.59025
Enthalpy at 298.15 K (Hartree): -431.589306
Free energy at 298.15 K (Hartree): -431.63065
Heat capacity at 298.15 K (cal/mol K): 27.235
Atomization energy at 0 K (kcal/mol): -1284.450682136
Atomization energy at 298.15 K (kcal/mol): -1290.413272654
Atomization enthalpy at 298.15 K (kcal/mol): -1296.931208637
Atomization free energy at 298.15 K (kcal/mol): -1201.718013049