Molecule SMILES: c1cc2c(con2)nc1
Rotational constants A, B, C (GHz): 4.00347, 1.7136, 1.19997
Dipole moment mu (Debye): 2.0522
Isotropic polarizability alpha (Bohr^3): 73.77
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): -0.0794
HOMO-LUMO gap (Hartree): 0.1637
Electronic spatial extent r2 (Bohr^2): 927.0443
Zero-point vibrational energy (Hartree): 0.093189
Internal energy at 0 K (Hartree): -415.632356
Internal energy at 298.15 K (Hartree): -415.626656
Enthalpy at 298.15 K (Hartree): -415.625712
Free energy at 298.15 K (Hartree): -415.662367
Heat capacity at 298.15 K (cal/mol K): 22.923
Atomization energy at 0 K (kcal/mol): -1454.7735674791
Atomization energy at 298.15 K (kcal/mol): -1462.751716905
Atomization enthalpy at 298.15 K (kcal/mol): -1469.862648893
Atomization free energy at 298.15 K (kcal/mol): -1363.8475133791