Molecule SMILES: c1c(con1)N
Rotational constants A, B, C (GHz): 9.42742, 3.52572, 2.57455
Dipole moment mu (Debye): 3.9291
Isotropic polarizability alpha (Bohr^3): 44.15
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 467.0228
Zero-point vibrational energy (Hartree): 0.074853
Internal energy at 0 K (Hartree): -301.330754
Internal energy at 298.15 K (Hartree): -301.325742
Enthalpy at 298.15 K (Hartree): -301.324798
Free energy at 298.15 K (Hartree): -301.358946
Heat capacity at 298.15 K (cal/mol K): 18.119
Atomization energy at 0 K (kcal/mol): -977.059750905
Atomization energy at 298.15 K (kcal/mol): -982.802085764
Atomization enthalpy at 298.15 K (kcal/mol): -988.135912264
Atomization free energy at 298.15 K (kcal/mol): -912.373613149