Molecule SMILES: c1c2n(nn1)CC=C2
Rotational constants A, B, C (GHz): 5.37952, 2.22959, 1.59202
Dipole moment mu (Debye): 5.0113
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 737.6307
Zero-point vibrational energy (Hartree): 0.099273
Internal energy at 0 K (Hartree): -357.647659
Internal energy at 298.15 K (Hartree): -357.642231
Enthalpy at 298.15 K (Hartree): -357.641287
Free energy at 298.15 K (Hartree): -357.67708
Heat capacity at 298.15 K (cal/mol K): 21.158
Atomization energy at 0 K (kcal/mol): -1355.953450159
Atomization energy at 298.15 K (kcal/mol): -1364.101654524
Atomization enthalpy at 298.15 K (kcal/mol): -1371.213214021
Atomization free energy at 298.15 K (kcal/mol): -1267.0467200211