Molecule SMILES: C1C2C3C2C2C=CC3N12
Rotational constants A, B, C (GHz): 3.49483, 2.00565, 1.98281
Dipole moment mu (Debye): 1.4407
Isotropic polarizability alpha (Bohr^3): 76.69
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0171
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 803.8493
Zero-point vibrational energy (Hartree): 0.152876
Internal energy at 0 K (Hartree): -364.800628
Internal energy at 298.15 K (Hartree): -364.795171
Enthalpy at 298.15 K (Hartree): -364.794227
Free energy at 298.15 K (Hartree): -364.82995
Heat capacity at 298.15 K (cal/mol K): 24.973
Atomization energy at 0 K (kcal/mol): -1844.9605462061
Atomization energy at 298.15 K (kcal/mol): -1857.5351990571
Atomization enthalpy at 298.15 K (kcal/mol): -1867.61111107
Atomization free energy at 298.15 K (kcal/mol): -1720.7388645661