Molecule SMILES: CC12C=CC3C4C1N4C23
Rotational constants A, B, C (GHz): 2.72037, 2.36383, 1.6298
Dipole moment mu (Debye): 1.7689
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 866.9424
Zero-point vibrational energy (Hartree): 0.149893
Internal energy at 0 K (Hartree): -364.757331
Internal energy at 298.15 K (Hartree): -364.75088
Enthalpy at 298.15 K (Hartree): -364.749936
Free energy at 298.15 K (Hartree): -364.78759
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1817.7912890331
Atomization energy at 298.15 K (kcal/mol): -1829.7421979381
Atomization enthalpy at 298.15 K (kcal/mol): -1839.818109951
Atomization free energy at 298.15 K (kcal/mol): -1694.1575833261