Molecule SMILES: CC(C)CC12CC1CC2
Rotational constants A, B, C (GHz): 3.40259, 0.9167, 0.86341
Dipole moment mu (Debye): 0.2443
Isotropic polarizability alpha (Bohr^3): 93.11
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3213
Electronic spatial extent r2 (Bohr^2): 1522.1298
Zero-point vibrational energy (Hartree): 0.228664
Internal energy at 0 K (Hartree): -352.340062
Internal energy at 298.15 K (Hartree): -352.330206
Enthalpy at 298.15 K (Hartree): -352.329262
Free energy at 298.15 K (Hartree): -352.374864
Heat capacity at 298.15 K (cal/mol K): 38.025
Atomization energy at 0 K (kcal/mol): -2331.036547714
Atomization energy at 298.15 K (kcal/mol): -2347.0712851911
Atomization enthalpy at 298.15 K (kcal/mol): -2361.298169239
Atomization free energy at 298.15 K (kcal/mol): -2163.7633561111