Molecule SMILES: C1C2CC3C4C=CC13N24
Rotational constants A, B, C (GHz): 3.55948, 2.06208, 1.73148
Dipole moment mu (Debye): 1.4893
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 834.6376
Zero-point vibrational energy (Hartree): 0.151201
Internal energy at 0 K (Hartree): -364.731772
Internal energy at 298.15 K (Hartree): -364.726052
Enthalpy at 298.15 K (Hartree): -364.725108
Free energy at 298.15 K (Hartree): -364.761277
Heat capacity at 298.15 K (cal/mol K): 25.975
Atomization energy at 0 K (kcal/mol): -1801.752786502
Atomization energy at 298.15 K (kcal/mol): -1814.1624044861
Atomization enthalpy at 298.15 K (kcal/mol): -1824.238316499
Atomization free energy at 298.15 K (kcal/mol): -1677.6459390091