Molecule SMILES: C1C=CC23C4C5C(C24)C135
Rotational constants A, B, C (GHz): 3.6444, 1.95305, 1.57456
Dipole moment mu (Debye): 0.1903
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 864.787
Zero-point vibrational energy (Hartree): 0.13762
Internal energy at 0 K (Hartree): -347.43243
Internal energy at 298.15 K (Hartree): -347.426377
Enthalpy at 298.15 K (Hartree): -347.425433
Free energy at 298.15 K (Hartree): -347.462408
Heat capacity at 298.15 K (cal/mol K): 26.253
Atomization energy at 0 K (kcal/mol): -1762.8597786821
Atomization energy at 298.15 K (kcal/mol): -1774.1725109341
Atomization enthalpy at 298.15 K (kcal/mol): -1783.655426942
Atomization free energy at 298.15 K (kcal/mol): -1646.043330751