Molecule SMILES: C1C2C3C4CC=CC13N24
Rotational constants A, B, C (GHz): 3.57013, 1.96747, 1.5146
Dipole moment mu (Debye): 1.5913
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 889.6534
Zero-point vibrational energy (Hartree): 0.150427
Internal energy at 0 K (Hartree): -364.724387
Internal energy at 298.15 K (Hartree): -364.718274
Enthalpy at 298.15 K (Hartree): -364.717329
Free energy at 298.15 K (Hartree): -364.754355
Heat capacity at 298.15 K (cal/mol K): 26.616
Atomization energy at 0 K (kcal/mol): -1797.118632537
Atomization energy at 298.15 K (kcal/mol): -1809.2816394841
Atomization enthalpy at 298.15 K (kcal/mol): -1819.356923988
Atomization free energy at 298.15 K (kcal/mol): -1673.302321711