Molecule SMILES: C1C2C3C4C=CC13N24
Rotational constants A, B, C (GHz): 4.88089, 2.66017, 2.18031
Dipole moment mu (Debye): 1.6314
Isotropic polarizability alpha (Bohr^3): 68.56
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.2115
Electronic spatial extent r2 (Bohr^2): 654.8624
Zero-point vibrational energy (Hartree): 0.120867
Internal energy at 0 K (Hartree): -325.395576
Internal energy at 298.15 K (Hartree): -325.390465
Enthalpy at 298.15 K (Hartree): -325.389521
Free energy at 298.15 K (Hartree): -325.424265
Heat capacity at 298.15 K (cal/mol K): 22.315
Atomization energy at 0 K (kcal/mol): -1494.9774416001
Atomization energy at 298.15 K (kcal/mol): -1505.1029268241
Atomization enthalpy at 298.15 K (kcal/mol): -1513.400478331
Atomization free energy at 298.15 K (kcal/mol): -1392.85662694