Molecule SMILES: CC1OCC(C)(C)C1O
Rotational constants A, B, C (GHz): 2.45967, 1.42622, 1.18506
Dipole moment mu (Debye): 1.6562
Isotropic polarizability alpha (Bohr^3): 81.15
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1191.1239
Zero-point vibrational energy (Hartree): 0.204274
Internal energy at 0 K (Hartree): -425.440626
Internal energy at 298.15 K (Hartree): -425.430529
Enthalpy at 298.15 K (Hartree): -425.429585
Free energy at 298.15 K (Hartree): -425.474862
Heat capacity at 298.15 K (cal/mol K): 38.604
Atomization energy at 0 K (kcal/mol): -2121.1322771781
Atomization energy at 298.15 K (kcal/mol): -2135.23742448
Atomization enthalpy at 298.15 K (kcal/mol): -2148.278316518
Atomization free energy at 298.15 K (kcal/mol): -1966.362829909