Molecule SMILES: CC(C)C12CC(O)(C1)C2
Rotational constants A, B, C (GHz): 3.45341, 1.06097, 0.96756
Dipole moment mu (Debye): 1.391
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0796
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1338.4172
Zero-point vibrational energy (Hartree): 0.20471
Internal energy at 0 K (Hartree): -388.255706
Internal energy at 298.15 K (Hartree): -388.246185
Enthalpy at 298.15 K (Hartree): -388.245241
Free energy at 298.15 K (Hartree): -388.289629
Heat capacity at 298.15 K (cal/mol K): 37.335
Atomization energy at 0 K (kcal/mol): -2141.769165661
Atomization energy at 298.15 K (kcal/mol): -2156.2363856561
Atomization enthalpy at 298.15 K (kcal/mol): -2169.277277694
Atomization free energy at 298.15 K (kcal/mol): -1987.0593317471