Molecule SMILES: CC1CC2CC(C)(C2)C1
Rotational constants A, B, C (GHz): 2.62017, 1.41325, 1.11753
Dipole moment mu (Debye): 0.1191
Isotropic polarizability alpha (Bohr^3): 92.13
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3489
Electronic spatial extent r2 (Bohr^2): 1241.9081
Zero-point vibrational energy (Hartree): 0.231099
Internal energy at 0 K (Hartree): -352.372594
Internal energy at 298.15 K (Hartree): -352.363862
Enthalpy at 298.15 K (Hartree): -352.362918
Free energy at 298.15 K (Hartree): -352.405129
Heat capacity at 298.15 K (cal/mol K): 36.097
Atomization energy at 0 K (kcal/mol): -2351.450670502
Atomization energy at 298.15 K (kcal/mol): -2368.1907280951
Atomization enthalpy at 298.15 K (kcal/mol): -2382.417612143
Atomization free energy at 298.15 K (kcal/mol): -2182.754915996