Molecule SMILES: CC1(CC1)c2ccco2
Rotational constants A, B, C (GHz): 3.51249, 1.30452, 1.03531
Dipole moment mu (Debye): 0.4815
Isotropic polarizability alpha (Bohr^3): 83.04
HOMO energy (Hartree): -0.2037
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1181.2581
Zero-point vibrational energy (Hartree): 0.159904
Internal energy at 0 K (Hartree): -385.913967
Internal energy at 298.15 K (Hartree): -385.905828
Enthalpy at 298.15 K (Hartree): -385.904884
Free energy at 298.15 K (Hartree): -385.946756
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1928.0101073381
Atomization energy at 298.15 K (kcal/mol): -1939.7903337951
Atomization enthalpy at 298.15 K (kcal/mol): -1950.459241813
Atomization free energy at 298.15 K (kcal/mol): -1799.3306017621