Molecule SMILES: CC1=C(C)C2CC1C2
Rotational constants A, B, C (GHz): 2.84779, 2.17897, 1.54922
Dipole moment mu (Debye): 0.1656
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): 0.0322
HOMO-LUMO gap (Hartree): 0.2341
Electronic spatial extent r2 (Bohr^2): 925.8671
Zero-point vibrational energy (Hartree): 0.177895
Internal energy at 0 K (Hartree): -311.853326
Internal energy at 298.15 K (Hartree): -311.845631
Enthalpy at 298.15 K (Hartree): -311.844686
Free energy at 298.15 K (Hartree): -311.88484
Heat capacity at 298.15 K (cal/mol K): 30.182
Atomization energy at 0 K (kcal/mol): -1930.138617866
Atomization energy at 298.15 K (kcal/mol): -1943.0860110631
Atomization enthalpy at 298.15 K (kcal/mol): -1954.347915086
Atomization free energy at 298.15 K (kcal/mol): -1796.67121862