Molecule SMILES: CCCc1ccccc1
Rotational constants A, B, C (GHz): 4.37956, 0.8504, 0.76122
Dipole moment mu (Debye): 0.3199
Isotropic polarizability alpha (Bohr^3): 93.33
HOMO energy (Hartree): -0.2358
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1570.1475
Zero-point vibrational energy (Hartree): 0.184655
Internal energy at 0 K (Hartree): -350.035189
Internal energy at 298.15 K (Hartree): -350.026481
Enthalpy at 298.15 K (Hartree): -350.025537
Free energy at 298.15 K (Hartree): -350.069462
Heat capacity at 298.15 K (cal/mol K): 32.906
Atomization energy at 0 K (kcal/mol): -2140.411236185
Atomization energy at 298.15 K (kcal/mol): -2153.6121430181
Atomization enthalpy at 298.15 K (kcal/mol): -2165.467043046
Atomization free energy at 298.15 K (kcal/mol): -1999.548015865