Molecule SMILES: C1CC=CCC=CC1
Rotational constants A, B, C (GHz): 2.46121, 2.39991, 1.36912
Dipole moment mu (Debye): 0.2958
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2314
Electronic spatial extent r2 (Bohr^2): 954.6381
Zero-point vibrational energy (Hartree): 0.179775
Internal energy at 0 K (Hartree): -311.874196
Internal energy at 298.15 K (Hartree): -311.866806
Enthalpy at 298.15 K (Hartree): -311.865861
Free energy at 298.15 K (Hartree): -311.905395
Heat capacity at 298.15 K (cal/mol K): 29.65
Atomization energy at 0 K (kcal/mol): -1943.234730696
Atomization energy at 298.15 K (kcal/mol): -1956.3735141381
Atomization enthalpy at 298.15 K (kcal/mol): -1967.635418161
Atomization free energy at 298.15 K (kcal/mol): -1809.569666115