Molecule SMILES: CC1CC(C)(C)C(C)=C1
Rotational constants A, B, C (GHz): 2.27697, 1.30493, 1.05807
Dipole moment mu (Debye): 0.2445
Isotropic polarizability alpha (Bohr^3): 95.29
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0334
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1336.5858
Zero-point vibrational energy (Hartree): 0.22767
Internal energy at 0 K (Hartree): -352.39159
Internal energy at 298.15 K (Hartree): -352.381235
Enthalpy at 298.15 K (Hartree): -352.380291
Free energy at 298.15 K (Hartree): -352.425986
Heat capacity at 298.15 K (cal/mol K): 40.143
Atomization energy at 0 K (kcal/mol): -2363.3708314661
Atomization energy at 298.15 K (kcal/mol): -2379.0924419521
Atomization enthalpy at 298.15 K (kcal/mol): -2393.319326
Atomization free energy at 298.15 K (kcal/mol): -2195.8428712091