Molecule SMILES: CC(C)C1C2CC1C2C
Rotational constants A, B, C (GHz): 2.66698, 1.06371, 1.02551
Dipole moment mu (Debye): 0.058
Isotropic polarizability alpha (Bohr^3): 93.63
HOMO energy (Hartree): -0.2848
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3755
Electronic spatial extent r2 (Bohr^2): 1401.023
Zero-point vibrational energy (Hartree): 0.228792
Internal energy at 0 K (Hartree): -352.313261
Internal energy at 298.15 K (Hartree): -352.303552
Enthalpy at 298.15 K (Hartree): -352.302608
Free energy at 298.15 K (Hartree): -352.347651
Heat capacity at 298.15 K (cal/mol K): 37.821
Atomization energy at 0 K (kcal/mol): -2314.2186790051
Atomization energy at 298.15 K (kcal/mol): -2330.3456603051
Atomization enthalpy at 298.15 K (kcal/mol): -2344.572544353
Atomization free energy at 298.15 K (kcal/mol): -2146.686953694