Molecule SMILES: C1C=CCC=CC=C1
Rotational constants A, B, C (GHz): 2.60734, 2.50676, 1.43651
Dipole moment mu (Debye): 0.1969
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1852
Electronic spatial extent r2 (Bohr^2): 899.4882
Zero-point vibrational energy (Hartree): 0.156361
Internal energy at 0 K (Hartree): -310.667346
Internal energy at 298.15 K (Hartree): -310.660186
Enthalpy at 298.15 K (Hartree): -310.659242
Free energy at 298.15 K (Hartree): -310.699001
Heat capacity at 298.15 K (cal/mol K): 27.969
Atomization energy at 0 K (kcal/mol): -1813.77711396
Atomization energy at 298.15 K (kcal/mol): -1825.2831189841
Atomization enthalpy at 298.15 K (kcal/mol): -1835.359658506
Atomization free energy at 298.15 K (kcal/mol): -1693.7691552551