Molecule SMILES: CC1C(C)C(C)(C)C1C
Rotational constants A, B, C (GHz): 1.72951, 1.66101, 1.14112
Dipole moment mu (Debye): 0.0758
Isotropic polarizability alpha (Bohr^3): 94.96
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1301.7024
Zero-point vibrational energy (Hartree): 0.250282
Internal energy at 0 K (Hartree): -353.564923
Internal energy at 298.15 K (Hartree): -353.553889
Enthalpy at 298.15 K (Hartree): -353.552945
Free energy at 298.15 K (Hartree): -353.599543
Heat capacity at 298.15 K (cal/mol K): 42.968
Atomization energy at 0 K (kcal/mol): -2471.7962290491
Atomization energy at 298.15 K (kcal/mol): -2488.8688664121
Atomization enthalpy at 298.15 K (kcal/mol): -2504.28174247
Atomization free energy at 298.15 K (kcal/mol): -2291.037869036