Molecule SMILES: c1c[nH]c2c1c(co2)N
Rotational constants A, B, C (GHz): 3.37513, 1.63453, 1.10289
Dipole moment mu (Debye): 1.239
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.1793
LUMO energy (Hartree): 0.0435
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1025.4377
Zero-point vibrational energy (Hartree): 0.115704
Internal energy at 0 K (Hartree): -416.833871
Internal energy at 298.15 K (Hartree): -416.826617
Enthalpy at 298.15 K (Hartree): -416.825673
Free energy at 298.15 K (Hartree): -416.865133
Heat capacity at 298.15 K (cal/mol K): 28.848
Atomization energy at 0 K (kcal/mol): -1580.8834237
Atomization energy at 298.15 K (kcal/mol): -1589.663529628
Atomization enthalpy at 298.15 K (kcal/mol): -1597.960453626
Atomization free energy at 298.15 K (kcal/mol): -1477.371421587