Molecule SMILES: C1C2C3C4CC=CC24N13
Rotational constants A, B, C (GHz): 3.95113, 1.68766, 1.44312
Dipole moment mu (Debye): 2.0017
Isotropic polarizability alpha (Bohr^3): 81.53
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 930.635
Zero-point vibrational energy (Hartree): 0.149903
Internal energy at 0 K (Hartree): -364.689825
Internal energy at 298.15 K (Hartree): -364.683575
Enthalpy at 298.15 K (Hartree): -364.682631
Free energy at 298.15 K (Hartree): -364.720018
Heat capacity at 298.15 K (cal/mol K): 26.846
Atomization energy at 0 K (kcal/mol): -1775.430666479
Atomization energy at 298.15 K (kcal/mol): -1787.5077046931
Atomization enthalpy at 298.15 K (kcal/mol): -1797.583616706
Atomization free energy at 298.15 K (kcal/mol): -1651.7555451781