Molecule SMILES: N=C1ON=NC=C1C#C
Rotational constants A, B, C (GHz): 3.17759, 1.50812, 1.02272
Dipole moment mu (Debye): 2.6337
Isotropic polarizability alpha (Bohr^3): 76.94
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.1133
HOMO-LUMO gap (Hartree): 0.1473
Electronic spatial extent r2 (Bohr^2): 1048.1166
Zero-point vibrational energy (Hartree): 0.075766
Internal energy at 0 K (Hartree): -431.58598
Internal energy at 298.15 K (Hartree): -431.578371
Enthalpy at 298.15 K (Hartree): -431.577427
Free energy at 298.15 K (Hartree): -431.61837
Heat capacity at 298.15 K (cal/mol K): 27.914
Atomization energy at 0 K (kcal/mol): -1277.068038751
Atomization energy at 298.15 K (kcal/mol): -1282.959093243
Atomization enthalpy at 298.15 K (kcal/mol): -1289.477029226
Atomization free energy at 298.15 K (kcal/mol): -1194.012202529