Molecule SMILES: Cc1c2n(cn1)CC=C2
Rotational constants A, B, C (GHz): 3.3653, 1.60595, 1.10206
Dipole moment mu (Debye): 3.4524
Isotropic polarizability alpha (Bohr^3): 84.06
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0172
HOMO-LUMO gap (Hartree): 0.1787
Electronic spatial extent r2 (Bohr^2): 1073.5112
Zero-point vibrational energy (Hartree): 0.138815
Internal energy at 0 K (Hartree): -380.925773
Internal energy at 298.15 K (Hartree): -380.91838
Enthalpy at 298.15 K (Hartree): -380.917436
Free energy at 298.15 K (Hartree): -380.957788
Heat capacity at 298.15 K (cal/mol K): 28.222
Atomization energy at 0 K (kcal/mol): -1774.8859886671
Atomization energy at 298.15 K (kcal/mol): -1785.3566038411
Atomization enthalpy at 298.15 K (kcal/mol): -1794.839519849
Atomization free energy at 298.15 K (kcal/mol): -1658.7315627311