Molecule SMILES: C1CC2(CC=CC2)C=C1
Rotational constants A, B, C (GHz): 3.6634, 1.21801, 1.20945
Dipole moment mu (Debye): 0.207
Isotropic polarizability alpha (Bohr^3): 88.52
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0241
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 1148.9537
Zero-point vibrational energy (Hartree): 0.184944
Internal energy at 0 K (Hartree): -349.980768
Internal energy at 298.15 K (Hartree): -349.973016
Enthalpy at 298.15 K (Hartree): -349.972072
Free energy at 298.15 K (Hartree): -350.013123
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -2106.2615688961
Atomization energy at 298.15 K (kcal/mol): -2120.062374333
Atomization enthalpy at 298.15 K (kcal/mol): -2131.917274361
Atomization free energy at 298.15 K (kcal/mol): -1964.1947863141