Molecule SMILES: CC1(COC1)C(C)(C)O
Rotational constants A, B, C (GHz): 2.34582, 1.35677, 1.25716
Dipole moment mu (Debye): 3.3548
Isotropic polarizability alpha (Bohr^3): 80.57
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1179.9478
Zero-point vibrational energy (Hartree): 0.203052
Internal energy at 0 K (Hartree): -425.410409
Internal energy at 298.15 K (Hartree): -425.400078
Enthalpy at 298.15 K (Hartree): -425.399134
Free energy at 298.15 K (Hartree): -425.444874
Heat capacity at 298.15 K (cal/mol K): 39.516
Atomization energy at 0 K (kcal/mol): -2102.1708377251
Atomization energy at 298.15 K (kcal/mol): -2116.129147921
Atomization enthalpy at 298.15 K (kcal/mol): -2129.170039959
Atomization free energy at 298.15 K (kcal/mol): -1947.5450900171