Molecule SMILES: O=C1N=NOC=C1C#C
Rotational constants A, B, C (GHz): 3.09487, 0.76528, 0.64769
Dipole moment mu (Debye): 2.6887
Isotropic polarizability alpha (Bohr^3): 66.57
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0715
HOMO-LUMO gap (Hartree): 0.1747
Electronic spatial extent r2 (Bohr^2): 1589.811
Zero-point vibrational energy (Hartree): 0.058265
Internal energy at 0 K (Hartree): -451.567178
Internal energy at 298.15 K (Hartree): -451.556012
Enthalpy at 298.15 K (Hartree): -451.555068
Free energy at 298.15 K (Hartree): -451.609472
Heat capacity at 298.15 K (cal/mol K): 32.866
Atomization energy at 0 K (kcal/mol): -1277.540553028
Atomization energy at 298.15 K (kcal/mol): -1280.311005263
Atomization enthalpy at 298.15 K (kcal/mol): -1286.235945241
Atomization free energy at 298.15 K (kcal/mol): -1207.437130075