Molecule SMILES: CC(C)C1(C)CC1C
Rotational constants A, B, C (GHz): 2.51165, 1.59477, 1.37214
Dipole moment mu (Debye): 0.1081
Isotropic polarizability alpha (Bohr^3): 85.1
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1112.558
Zero-point vibrational energy (Hartree): 0.221597
Internal energy at 0 K (Hartree): -314.273731
Internal energy at 298.15 K (Hartree): -314.263634
Enthalpy at 298.15 K (Hartree): -314.262689
Free energy at 298.15 K (Hartree): -314.307724
Heat capacity at 298.15 K (cal/mol K): 38.246
Atomization energy at 0 K (kcal/mol): -2193.261299183
Atomization energy at 298.15 K (kcal/mol): -2208.2556267381
Atomization enthalpy at 298.15 K (kcal/mol): -2221.889514781
Atomization free energy at 298.15 K (kcal/mol): -2034.6075712041