Molecule SMILES: CC12C=CC3C(C=C1)N23
Rotational constants A, B, C (GHz): 2.59162, 2.13271, 1.72185
Dipole moment mu (Debye): 1.541
Isotropic polarizability alpha (Bohr^3): 80.51
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 884.7642
Zero-point vibrational energy (Hartree): 0.14932
Internal energy at 0 K (Hartree): -364.800654
Internal energy at 298.15 K (Hartree): -364.793823
Enthalpy at 298.15 K (Hartree): -364.792879
Free energy at 298.15 K (Hartree): -364.831226
Heat capacity at 298.15 K (cal/mol K): 28.893
Atomization energy at 0 K (kcal/mol): -1844.9768614401
Atomization energy at 298.15 K (kcal/mol): -1856.6893169251
Atomization enthalpy at 298.15 K (kcal/mol): -1866.765228938
Atomization free energy at 298.15 K (kcal/mol): -1721.5395660501