Molecule SMILES: C1=C2C3C4C5C1C5C2C34
Rotational constants A, B, C (GHz): 3.28217, 2.40112, 2.12014
Dipole moment mu (Debye): 1.3583
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.1948
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 746.4796
Zero-point vibrational energy (Hartree): 0.139017
Internal energy at 0 K (Hartree): -347.462171
Internal energy at 298.15 K (Hartree): -347.45681
Enthalpy at 298.15 K (Hartree): -347.455866
Free energy at 298.15 K (Hartree): -347.491277
Heat capacity at 298.15 K (cal/mol K): 24.855
Atomization energy at 0 K (kcal/mol): -1781.5225238511
Atomization energy at 298.15 K (kcal/mol): -1793.2694923311
Atomization enthalpy at 298.15 K (kcal/mol): -1802.752408339
Atomization free energy at 298.15 K (kcal/mol): -1664.1588880721