Molecule SMILES: Cc1ccc2n1CCN2
Rotational constants A, B, C (GHz): 3.01721, 1.62405, 1.08573
Dipole moment mu (Debye): 2.7266
Isotropic polarizability alpha (Bohr^3): 83.53
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 1114.9753
Zero-point vibrational energy (Hartree): 0.162499
Internal energy at 0 K (Hartree): -382.108321
Internal energy at 298.15 K (Hartree): -382.100346
Enthalpy at 298.15 K (Hartree): -382.099402
Free energy at 298.15 K (Hartree): -382.140784
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1889.093881685
Atomization energy at 298.15 K (kcal/mol): -1900.9763921091
Atomization enthalpy at 298.15 K (kcal/mol): -1911.645300127
Atomization free energy at 298.15 K (kcal/mol): -1759.8496180091