Molecule SMILES: CC1C2C=CC1C=C2
Rotational constants A, B, C (GHz): 3.33351, 2.26053, 2.14239
Dipole moment mu (Debye): 0.0474
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2182
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 769.9875
Zero-point vibrational energy (Hartree): 0.156062
Internal energy at 0 K (Hartree): -310.659142
Internal energy at 298.15 K (Hartree): -310.652791
Enthalpy at 298.15 K (Hartree): -310.651847
Free energy at 298.15 K (Hartree): -310.688972
Heat capacity at 298.15 K (cal/mol K): 26.999
Atomization energy at 0 K (kcal/mol): -1808.629030124
Atomization energy at 298.15 K (kcal/mol): -1820.642689929
Atomization enthalpy at 298.15 K (kcal/mol): -1830.719229451
Atomization free energy at 298.15 K (kcal/mol): -1687.475867494