Molecule SMILES: CC(C)C12CC1CCC2
Rotational constants A, B, C (GHz): 2.92671, 1.21764, 1.03104
Dipole moment mu (Debye): 0.2195
Isotropic polarizability alpha (Bohr^3): 91.81
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0818
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1316.1555
Zero-point vibrational energy (Hartree): 0.230256
Internal energy at 0 K (Hartree): -352.371447
Internal energy at 298.15 K (Hartree): -352.362086
Enthalpy at 298.15 K (Hartree): -352.361142
Free energy at 298.15 K (Hartree): -352.405347
Heat capacity at 298.15 K (cal/mol K): 37.214
Atomization energy at 0 K (kcal/mol): -2350.730917679
Atomization energy at 298.15 K (kcal/mol): -2367.0762721111
Atomization enthalpy at 298.15 K (kcal/mol): -2381.303156159
Atomization free energy at 298.15 K (kcal/mol): -2182.8917129581