Molecule SMILES: C1C2C3C=CC4C1C2N34
Rotational constants A, B, C (GHz): 2.97017, 2.21646, 2.08767
Dipole moment mu (Debye): 1.6699
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2005
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 793.0896
Zero-point vibrational energy (Hartree): 0.15216
Internal energy at 0 K (Hartree): -364.755061
Internal energy at 298.15 K (Hartree): -364.749507
Enthalpy at 298.15 K (Hartree): -364.748562
Free energy at 298.15 K (Hartree): -364.784503
Heat capacity at 298.15 K (cal/mol K): 24.989
Atomization energy at 0 K (kcal/mol): -1816.3668436031
Atomization energy at 298.15 K (kcal/mol): -1828.8806280811
Atomization enthalpy at 298.15 K (kcal/mol): -1838.955912585
Atomization free energy at 298.15 K (kcal/mol): -1692.220463043