Molecule SMILES: C1C2CN3C=CC=C3N12
Rotational constants A, B, C (GHz): 3.93914, 1.65894, 1.27804
Dipole moment mu (Debye): 2.8392
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.1893
LUMO energy (Hartree): 0.0407
HOMO-LUMO gap (Hartree): 0.23
Electronic spatial extent r2 (Bohr^2): 968.3092
Zero-point vibrational energy (Hartree): 0.139984
Internal energy at 0 K (Hartree): -380.877323
Internal energy at 298.15 K (Hartree): -380.870835
Enthalpy at 298.15 K (Hartree): -380.869891
Free energy at 298.15 K (Hartree): -380.908033
Heat capacity at 298.15 K (cal/mol K): 26.632
Atomization energy at 0 K (kcal/mol): -1744.483177617
Atomization energy at 298.15 K (kcal/mol): -1755.5216884361
Atomization enthalpy at 298.15 K (kcal/mol): -1765.004604444
Atomization free energy at 298.15 K (kcal/mol): -1627.509852436