Molecule SMILES: c1cncc2c1C=CC2
Rotational constants A, B, C (GHz): 3.91696, 1.5894, 1.13852
Dipole moment mu (Debye): 2.8337
Isotropic polarizability alpha (Bohr^3): 84.66
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.037
HOMO-LUMO gap (Hartree): 0.2006
Electronic spatial extent r2 (Bohr^2): 1017.1855
Zero-point vibrational energy (Hartree): 0.128647
Internal energy at 0 K (Hartree): -363.693286
Internal energy at 298.15 K (Hartree): -363.687045
Enthalpy at 298.15 K (Hartree): -363.686101
Free energy at 298.15 K (Hartree): -363.723702
Heat capacity at 298.15 K (cal/mol K): 25.572
Atomization energy at 0 K (kcal/mol): -1777.9450950421
Atomization energy at 298.15 K (kcal/mol): -1788.2506753491
Atomization enthalpy at 298.15 K (kcal/mol): -1797.140595352
Atomization free energy at 298.15 K (kcal/mol): -1667.7808700201