Molecule SMILES: C1C2CCC=CC1C=C2
Rotational constants A, B, C (GHz): 2.25966, 2.05242, 1.52505
Dipole moment mu (Debye): 0.242
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 983.2667
Zero-point vibrational energy (Hartree): 0.187067
Internal energy at 0 K (Hartree): -349.975342
Internal energy at 298.15 K (Hartree): -349.968272
Enthalpy at 298.15 K (Hartree): -349.967328
Free energy at 298.15 K (Hartree): -350.00627
Heat capacity at 298.15 K (cal/mol K): 30.079
Atomization energy at 0 K (kcal/mol): -2102.8567050621
Atomization energy at 298.15 K (kcal/mol): -2117.0854716371
Atomization enthalpy at 298.15 K (kcal/mol): -2128.940371665
Atomization free energy at 298.15 K (kcal/mol): -1959.894467137