Molecule SMILES: CC1=CC2CC1C=CC2
Rotational constants A, B, C (GHz): 2.67588, 1.6411, 1.44035
Dipole moment mu (Debye): 0.1879
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): 0.0164
HOMO-LUMO gap (Hartree): 0.2332
Electronic spatial extent r2 (Bohr^2): 1040.8583
Zero-point vibrational energy (Hartree): 0.185562
Internal energy at 0 K (Hartree): -349.982042
Internal energy at 298.15 K (Hartree): -349.9745
Enthalpy at 298.15 K (Hartree): -349.973556
Free energy at 298.15 K (Hartree): -350.013513
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -2107.061015362
Atomization energy at 298.15 K (kcal/mol): -2120.9935976891
Atomization enthalpy at 298.15 K (kcal/mol): -2132.848497717
Atomization free energy at 298.15 K (kcal/mol): -1964.439514824