Molecule SMILES: C1C=CC2CC1CC=C2
Rotational constants A, B, C (GHz): 2.37127, 1.96262, 1.50978
Dipole moment mu (Debye): 0.388
Isotropic polarizability alpha (Bohr^3): 86.86
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2379
Electronic spatial extent r2 (Bohr^2): 988.4932
Zero-point vibrational energy (Hartree): 0.187067
Internal energy at 0 K (Hartree): -349.985963
Internal energy at 298.15 K (Hartree): -349.978861
Enthalpy at 298.15 K (Hartree): -349.977917
Free energy at 298.15 K (Hartree): -350.017176
Heat capacity at 298.15 K (cal/mol K): 29.964
Atomization energy at 0 K (kcal/mol): -2109.5214781511
Atomization energy at 298.15 K (kcal/mol): -2123.7301644381
Atomization enthalpy at 298.15 K (kcal/mol): -2135.585064466
Atomization free energy at 298.15 K (kcal/mol): -1966.7380802911