Molecule SMILES: CC1=CC2=C(N1)ON=N2
Rotational constants A, B, C (GHz): 3.23858, 1.26221, 0.9134
Dipole moment mu (Debye): 4.5612
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.1954
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.132
Electronic spatial extent r2 (Bohr^2): 1195.2999
Zero-point vibrational energy (Hartree): 0.10071
Internal energy at 0 K (Hartree): -432.900103
Internal energy at 298.15 K (Hartree): -432.891911
Enthalpy at 298.15 K (Hartree): -432.890966
Free energy at 298.15 K (Hartree): -432.932978
Heat capacity at 298.15 K (cal/mol K): 29.707
Atomization energy at 0 K (kcal/mol): -1473.840428444
Atomization energy at 298.15 K (kcal/mol): -1481.142750677
Atomization enthalpy at 298.15 K (kcal/mol): -1488.846051161
Atomization free energy at 298.15 K (kcal/mol): -1377.7179723151