Molecule SMILES: Cc1c2n(cn1)CC2
Rotational constants A, B, C (GHz): 4.0321, 2.03172, 1.38636
Dipole moment mu (Debye): 3.7455
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2067
LUMO energy (Hartree): 0.0442
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 884.6462
Zero-point vibrational energy (Hartree): 0.132692
Internal energy at 0 K (Hartree): -342.793927
Internal energy at 298.15 K (Hartree): -342.786854
Enthalpy at 298.15 K (Hartree): -342.78591
Free energy at 298.15 K (Hartree): -342.82559
Heat capacity at 298.15 K (cal/mol K): 25.827
Atomization energy at 0 K (kcal/mol): -1595.999488001
Atomization energy at 298.15 K (kcal/mol): -1605.7817258021
Atomization enthalpy at 298.15 K (kcal/mol): -1614.672273314
Atomization free energy at 298.15 K (kcal/mol): -1488.751297302