Molecule SMILES: c1c(c2c([nH]1)C=CC2)N
Rotational constants A, B, C (GHz): 3.18998, 1.59759, 1.07314
Dipole moment mu (Debye): 1.5821
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.1643
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.1698
Electronic spatial extent r2 (Bohr^2): 1080.9745
Zero-point vibrational energy (Hartree): 0.138901
Internal energy at 0 K (Hartree): -380.905757
Internal energy at 298.15 K (Hartree): -380.898105
Enthalpy at 298.15 K (Hartree): -380.897161
Free energy at 298.15 K (Hartree): -380.937401
Heat capacity at 298.15 K (cal/mol K): 30.505
Atomization energy at 0 K (kcal/mol): -1762.325768523
Atomization energy at 298.15 K (kcal/mol): -1772.633858866
Atomization enthalpy at 298.15 K (kcal/mol): -1782.116774874
Atomization free energy at 298.15 K (kcal/mol): -1645.938536748