Molecule SMILES: OC1=CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 3.31326, 1.27551, 0.92096
Dipole moment mu (Debye): 4.981
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.1897
LUMO energy (Hartree): -0.0624
HOMO-LUMO gap (Hartree): 0.1273
Electronic spatial extent r2 (Bohr^2): 1131.119
Zero-point vibrational energy (Hartree): 0.077315
Internal energy at 0 K (Hartree): -468.823892
Internal energy at 298.15 K (Hartree): -468.816078
Enthalpy at 298.15 K (Hartree): -468.815134
Free energy at 298.15 K (Hartree): -468.856296
Heat capacity at 298.15 K (cal/mol K): 28.561
Atomization energy at 0 K (kcal/mol): -1289.6841071961
Atomization energy at 298.15 K (kcal/mol): -1295.4458948341
Atomization enthalpy at 298.15 K (kcal/mol): -1301.9638308171
Atomization free energy at 298.15 K (kcal/mol): -1206.381032428