Molecule SMILES: CC1CC2CC(C1)C=C2
Rotational constants A, B, C (GHz): 2.78868, 1.50007, 1.32983
Dipole moment mu (Debye): 0.1208
Isotropic polarizability alpha (Bohr^3): 88.7
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2531
Electronic spatial extent r2 (Bohr^2): 1105.6383
Zero-point vibrational energy (Hartree): 0.209855
Internal energy at 0 K (Hartree): -351.185106
Internal energy at 298.15 K (Hartree): -351.177478
Enthalpy at 298.15 K (Hartree): -351.176533
Free energy at 298.15 K (Hartree): -351.216569
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -2234.1428830241
Atomization energy at 298.15 K (kcal/mol): -2249.7986050651
Atomization enthalpy at 298.15 K (kcal/mol): -2262.838869594
Atomization free energy at 298.15 K (kcal/mol): -2078.1454006421