Molecule SMILES: CC12C=CC3C4C3N1C24
Rotational constants A, B, C (GHz): 3.1658, 2.02594, 1.49631
Dipole moment mu (Debye): 1.3682
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 907.9873
Zero-point vibrational energy (Hartree): 0.149145
Internal energy at 0 K (Hartree): -364.756188
Internal energy at 298.15 K (Hartree): -364.749459
Enthalpy at 298.15 K (Hartree): -364.748515
Free energy at 298.15 K (Hartree): -364.786676
Heat capacity at 298.15 K (cal/mol K): 28.712
Atomization energy at 0 K (kcal/mol): -1817.0740462461
Atomization energy at 298.15 K (kcal/mol): -1828.8505076491
Atomization enthalpy at 298.15 K (kcal/mol): -1838.926419662
Atomization free energy at 298.15 K (kcal/mol): -1693.5840401001