Molecule SMILES: C1C=CC2C=CC3NC123
Rotational constants A, B, C (GHz): 2.96284, 1.91911, 1.3765
Dipole moment mu (Debye): 1.4705
Isotropic polarizability alpha (Bohr^3): 80.45
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 947.4888
Zero-point vibrational energy (Hartree): 0.151052
Internal energy at 0 K (Hartree): -364.805249
Internal energy at 298.15 K (Hartree): -364.798689
Enthalpy at 298.15 K (Hartree): -364.797744
Free energy at 298.15 K (Hartree): -364.835843
Heat capacity at 298.15 K (cal/mol K): 27.676
Atomization energy at 0 K (kcal/mol): -1847.8602652951
Atomization energy at 298.15 K (kcal/mol): -1859.7427757191
Atomization enthalpy at 298.15 K (kcal/mol): -1869.818060223
Atomization free energy at 298.15 K (kcal/mol): -1724.4367751031