Molecule SMILES: C1C=Cc2c(nno2)N1
Rotational constants A, B, C (GHz): 3.78332, 1.6502, 1.16906
Dipole moment mu (Debye): 4.8226
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2006
LUMO energy (Hartree): -0.0566
HOMO-LUMO gap (Hartree): 0.1439
Electronic spatial extent r2 (Bohr^2): 965.857
Zero-point vibrational energy (Hartree): 0.103552
Internal energy at 0 K (Hartree): -432.845401
Internal energy at 298.15 K (Hartree): -432.838884
Enthalpy at 298.15 K (Hartree): -432.83794
Free energy at 298.15 K (Hartree): -432.876292
Heat capacity at 298.15 K (cal/mol K): 25.453
Atomization energy at 0 K (kcal/mol): -1439.514431126
Atomization energy at 298.15 K (kcal/mol): -1447.867830934
Atomization enthalpy at 298.15 K (kcal/mol): -1455.571758927
Atomization free energy at 298.15 K (kcal/mol): -1342.146997141