Molecule SMILES: O=C1ON=NC(=C1)C#C
Rotational constants A, B, C (GHz): 3.87477, 1.23063, 0.93399
Dipole moment mu (Debye): 4.6706
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2843
LUMO energy (Hartree): -0.1215
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 1120.4014
Zero-point vibrational energy (Hartree): 0.063522
Internal energy at 0 K (Hartree): -451.484108
Internal energy at 298.15 K (Hartree): -451.476729
Enthalpy at 298.15 K (Hartree): -451.475785
Free energy at 298.15 K (Hartree): -451.516286
Heat capacity at 298.15 K (cal/mol K): 26.845
Atomization energy at 0 K (kcal/mol): -1225.413380398
Atomization energy at 298.15 K (kcal/mol): -1230.560209216
Atomization enthalpy at 298.15 K (kcal/mol): -1236.485149194
Atomization free energy at 298.15 K (kcal/mol): -1148.962076401