Molecule SMILES: C1C2C3C=CC4C3C2N14
Rotational constants A, B, C (GHz): 2.96771, 2.22371, 2.09457
Dipole moment mu (Debye): 1.6615
Isotropic polarizability alpha (Bohr^3): 77.6
HOMO energy (Hartree): -0.2023
LUMO energy (Hartree): -0.001
HOMO-LUMO gap (Hartree): 0.2013
Electronic spatial extent r2 (Bohr^2): 790.404
Zero-point vibrational energy (Hartree): 0.152071
Internal energy at 0 K (Hartree): -364.747562
Internal energy at 298.15 K (Hartree): -364.742022
Enthalpy at 298.15 K (Hartree): -364.741077
Free energy at 298.15 K (Hartree): -364.776976
Heat capacity at 298.15 K (cal/mol K): 25.047
Atomization energy at 0 K (kcal/mol): -1811.6611536121
Atomization energy at 298.15 K (kcal/mol): -1824.1837232161
Atomization enthalpy at 298.15 K (kcal/mol): -1834.25900772
Atomization free energy at 298.15 K (kcal/mol): -1687.4972028001