Molecule SMILES: CC1(C)C2OC(C)(C)C12
Rotational constants A, B, C (GHz): 2.91491, 1.29057, 1.1299
Dipole moment mu (Debye): 1.5046
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.089
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 1234.7072
Zero-point vibrational energy (Hartree): 0.20303
Internal energy at 0 K (Hartree): -388.26506
Internal energy at 298.15 K (Hartree): -388.255226
Enthalpy at 298.15 K (Hartree): -388.254282
Free energy at 298.15 K (Hartree): -388.298557
Heat capacity at 298.15 K (cal/mol K): 38.606
Atomization energy at 0 K (kcal/mol): -2147.6388848471
Atomization energy at 298.15 K (kcal/mol): -2161.9096945251
Atomization enthalpy at 298.15 K (kcal/mol): -2174.950586563
Atomization free energy at 298.15 K (kcal/mol): -1992.6617320991