Molecule SMILES: c1c2c(n[nH]1)C=CC2
Rotational constants A, B, C (GHz): 5.14873, 2.13595, 1.52381
Dipole moment mu (Debye): 2.2808
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0041
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 776.7685
Zero-point vibrational energy (Hartree): 0.111333
Internal energy at 0 K (Hartree): -341.611464
Internal energy at 298.15 K (Hartree): -341.605791
Enthalpy at 298.15 K (Hartree): -341.604847
Free energy at 298.15 K (Hartree): -341.640937
Heat capacity at 298.15 K (cal/mol K): 22.899
Atomization energy at 0 K (kcal/mol): -1481.844933248
Atomization energy at 298.15 K (kcal/mol): -1490.7285781611
Atomization enthalpy at 298.15 K (kcal/mol): -1498.433133663
Atomization free energy at 298.15 K (kcal/mol): -1386.5934596111