Molecule SMILES: C1CC2CC=CC(C1)C2
Rotational constants A, B, C (GHz): 2.20228, 1.9239, 1.53915
Dipole moment mu (Debye): 0.1868
Isotropic polarizability alpha (Bohr^3): 88.81
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0316
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 1024.0948
Zero-point vibrational energy (Hartree): 0.211054
Internal energy at 0 K (Hartree): -351.19703
Internal energy at 298.15 K (Hartree): -351.189728
Enthalpy at 298.15 K (Hartree): -351.188784
Free energy at 298.15 K (Hartree): -351.228183
Heat capacity at 298.15 K (cal/mol K): 31.326
Atomization energy at 0 K (kcal/mol): -2241.62530034
Atomization energy at 298.15 K (kcal/mol): -2257.4855903151
Atomization enthalpy at 298.15 K (kcal/mol): -2270.526482353
Atomization free energy at 298.15 K (kcal/mol): -2085.4332901681