Molecule SMILES: C1C2C3C4C=CC(C14)N23
Rotational constants A, B, C (GHz): 3.49579, 1.98374, 1.96138
Dipole moment mu (Debye): 1.59
Isotropic polarizability alpha (Bohr^3): 76.92
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.012
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 808.998
Zero-point vibrational energy (Hartree): 0.152829
Internal energy at 0 K (Hartree): -364.807402
Internal energy at 298.15 K (Hartree): -364.801916
Enthalpy at 298.15 K (Hartree): -364.800972
Free energy at 298.15 K (Hartree): -364.836769
Heat capacity at 298.15 K (cal/mol K): 24.927
Atomization energy at 0 K (kcal/mol): -1849.2112921721
Atomization energy at 298.15 K (kcal/mol): -1861.7677472621
Atomization enthalpy at 298.15 K (kcal/mol): -1871.843659275
Atomization free energy at 298.15 K (kcal/mol): -1725.0178484371