Molecule SMILES: C1C=Cc2c1c(no2)N
Rotational constants A, B, C (GHz): 3.4189, 1.59042, 1.0943
Dipole moment mu (Debye): 3.8442
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2171
LUMO energy (Hartree): -0.0301
HOMO-LUMO gap (Hartree): 0.187
Electronic spatial extent r2 (Bohr^2): 1036.5231
Zero-point vibrational energy (Hartree): 0.115177
Internal energy at 0 K (Hartree): -416.806556
Internal energy at 298.15 K (Hartree): -416.799654
Enthalpy at 298.15 K (Hartree): -416.79871
Free energy at 298.15 K (Hartree): -416.837621
Heat capacity at 298.15 K (cal/mol K): 27.478
Atomization energy at 0 K (kcal/mol): -1563.743015365
Atomization energy at 298.15 K (kcal/mol): -1572.744004461
Atomization enthalpy at 298.15 K (kcal/mol): -1581.040928459
Atomization free energy at 298.15 K (kcal/mol): -1460.107393979