Molecule SMILES: CC1COCC(C)(C)O1
Rotational constants A, B, C (GHz): 2.32534, 1.43139, 1.14138
Dipole moment mu (Debye): 0.2353
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1222.8162
Zero-point vibrational energy (Hartree): 0.204738
Internal energy at 0 K (Hartree): -425.442263
Internal energy at 298.15 K (Hartree): -425.43266
Enthalpy at 298.15 K (Hartree): -425.431716
Free energy at 298.15 K (Hartree): -425.475768
Heat capacity at 298.15 K (cal/mol K): 37.429
Atomization energy at 0 K (kcal/mol): -2122.1595094111
Atomization energy at 298.15 K (kcal/mol): -2136.574646159
Atomization enthalpy at 298.15 K (kcal/mol): -2149.615538197
Atomization free energy at 298.15 K (kcal/mol): -1966.931353063