Molecule SMILES: CCCc1ccc([nH]1)C
Rotational constants A, B, C (GHz): 4.12422, 0.7876, 0.69789
Dipole moment mu (Debye): 1.8402
Isotropic polarizability alpha (Bohr^3): 92.17
HOMO energy (Hartree): -0.1849
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1715.5494
Zero-point vibrational energy (Hartree): 0.194411
Internal energy at 0 K (Hartree): -367.269634
Internal energy at 298.15 K (Hartree): -367.25964
Enthalpy at 298.15 K (Hartree): -367.258696
Free energy at 298.15 K (Hartree): -367.305411
Heat capacity at 298.15 K (cal/mol K): 36.481
Atomization energy at 0 K (kcal/mol): -2138.5807924321
Atomization energy at 298.15 K (kcal/mol): -2151.8626479261
Atomization enthalpy at 298.15 K (kcal/mol): -2164.310543959
Atomization free energy at 298.15 K (kcal/mol): -1991.6677578431