Molecule SMILES: O=C1N=NOC(=N1)C#C
Rotational constants A, B, C (GHz): 2.15234, 0.92421, 0.67374
Dipole moment mu (Debye): 2.5412
Isotropic polarizability alpha (Bohr^3): 61.84
HOMO energy (Hartree): -0.2902
LUMO energy (Hartree): -0.0817
HOMO-LUMO gap (Hartree): 0.2085
Electronic spatial extent r2 (Bohr^2): 1508.1919
Zero-point vibrational energy (Hartree): 0.047801
Internal energy at 0 K (Hartree): -467.654973
Internal energy at 298.15 K (Hartree): -467.644185
Enthalpy at 298.15 K (Hartree): -467.64324
Free energy at 298.15 K (Hartree): -467.697026
Heat capacity at 298.15 K (cal/mol K): 31.075
Atomization energy at 0 K (kcal/mol): -1184.028534339
Atomization energy at 298.15 K (kcal/mol): -1186.147004723
Atomization enthalpy at 298.15 K (kcal/mol): -1191.478321187
Atomization free energy at 298.15 K (kcal/mol): -1120.151255684