Molecule SMILES: C1NC2=C(C=C1)N=NO2
Rotational constants A, B, C (GHz): 2.9789, 1.50908, 1.00786
Dipole moment mu (Debye): 4.4888
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0579
HOMO-LUMO gap (Hartree): 0.1494
Electronic spatial extent r2 (Bohr^2): 1087.2574
Zero-point vibrational energy (Hartree): 0.1022
Internal energy at 0 K (Hartree): -432.889469
Internal energy at 298.15 K (Hartree): -432.881719
Enthalpy at 298.15 K (Hartree): -432.880775
Free energy at 298.15 K (Hartree): -432.922278
Heat capacity at 298.15 K (cal/mol K): 28.082
Atomization energy at 0 K (kcal/mol): -1467.167497738
Atomization energy at 298.15 K (kcal/mol): -1474.747178949
Atomization enthalpy at 298.15 K (kcal/mol): -1482.4511069421
Atomization free energy at 298.15 K (kcal/mol): -1371.0036260151