Molecule SMILES: CC(C)(C)C12CC(C1)C2
Rotational constants A, B, C (GHz): 2.62437, 1.28204, 1.28204
Dipole moment mu (Debye): 0.1385
Isotropic polarizability alpha (Bohr^3): 92.24
HOMO energy (Hartree): -0.2786
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.3542
Electronic spatial extent r2 (Bohr^2): 1211.437
Zero-point vibrational energy (Hartree): 0.228369
Internal energy at 0 K (Hartree): -352.321662
Internal energy at 298.15 K (Hartree): -352.312099
Enthalpy at 298.15 K (Hartree): -352.311155
Free energy at 298.15 K (Hartree): -352.355561
Heat capacity at 298.15 K (cal/mol K): 38.229
Atomization energy at 0 K (kcal/mol): -2319.490382114
Atomization energy at 298.15 K (kcal/mol): -2335.7089797281
Atomization enthalpy at 298.15 K (kcal/mol): -2349.935863776
Atomization free energy at 298.15 K (kcal/mol): -2151.6505498841