Molecule SMILES: N=C1ON=CN=C1C#C
Rotational constants A, B, C (GHz): 3.24638, 1.53804, 1.04361
Dipole moment mu (Debye): 1.355
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): -0.111
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1033.9889
Zero-point vibrational energy (Hartree): 0.076741
Internal energy at 0 K (Hartree): -431.598641
Internal energy at 298.15 K (Hartree): -431.591237
Enthalpy at 298.15 K (Hartree): -431.590292
Free energy at 298.15 K (Hartree): -431.631002
Heat capacity at 298.15 K (cal/mol K): 27.11
Atomization energy at 0 K (kcal/mol): -1285.0129302
Atomization energy at 298.15 K (kcal/mol): -1291.032624037
Atomization enthalpy at 298.15 K (kcal/mol): -1297.549932511
Atomization free energy at 298.15 K (kcal/mol): -1201.938896217