Molecule SMILES: C1=CC2C3C4C3C2C14
Rotational constants A, B, C (GHz): 4.33534, 2.74173, 2.36637
Dipole moment mu (Debye): 0.2964
Isotropic polarizability alpha (Bohr^3): 70.28
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0162
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 650.6439
Zero-point vibrational energy (Hartree): 0.133961
Internal energy at 0 K (Hartree): -309.416542
Internal energy at 298.15 K (Hartree): -309.411537
Enthalpy at 298.15 K (Hartree): -309.410593
Free energy at 298.15 K (Hartree): -309.445149
Heat capacity at 298.15 K (cal/mol K): 22.364
Atomization energy at 0 K (kcal/mol): -1656.737966638
Atomization energy at 298.15 K (kcal/mol): -1667.8191480691
Atomization enthalpy at 298.15 K (kcal/mol): -1676.709695581
Atomization free energy at 298.15 K (kcal/mol): -1548.1883222731