Molecule SMILES: C1=CC2C3C4C1C4N23
Rotational constants A, B, C (GHz): 3.69826, 3.21013, 2.23534
Dipole moment mu (Debye): 1.5256
Isotropic polarizability alpha (Bohr^3): 67.66
HOMO energy (Hartree): -0.2241
LUMO energy (Hartree): 0.0123
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 645.9993
Zero-point vibrational energy (Hartree): 0.121816
Internal energy at 0 K (Hartree): -325.460862
Internal energy at 298.15 K (Hartree): -325.455712
Enthalpy at 298.15 K (Hartree): -325.454767
Free energy at 298.15 K (Hartree): -325.489606
Heat capacity at 298.15 K (cal/mol K): 22.478
Atomization energy at 0 K (kcal/mol): -1535.9449941741
Atomization energy at 298.15 K (kcal/mol): -1546.0460065471
Atomization enthalpy at 298.15 K (kcal/mol): -1554.342930545
Atomization free energy at 298.15 K (kcal/mol): -1433.858692509