Molecule SMILES: C1C2C3C4C=CC3C4N12
Rotational constants A, B, C (GHz): 4.52696, 1.60659, 1.54809
Dipole moment mu (Debye): 1.2478
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 899.5537
Zero-point vibrational energy (Hartree): 0.151298
Internal energy at 0 K (Hartree): -364.744256
Internal energy at 298.15 K (Hartree): -364.738403
Enthalpy at 298.15 K (Hartree): -364.737459
Free energy at 298.15 K (Hartree): -364.773956
Heat capacity at 298.15 K (cal/mol K): 26.171
Atomization energy at 0 K (kcal/mol): -1809.5866088581
Atomization energy at 298.15 K (kcal/mol): -1821.9127681451
Atomization enthalpy at 298.15 K (kcal/mol): -1831.988680158
Atomization free energy at 298.15 K (kcal/mol): -1685.6021256201