Molecule SMILES: CC1(O)COC(C)(C)C1
Rotational constants A, B, C (GHz): 2.7248, 1.25315, 1.17543
Dipole moment mu (Debye): 1.748
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0625
HOMO-LUMO gap (Hartree): 0.3002
Electronic spatial extent r2 (Bohr^2): 1225.9517
Zero-point vibrational energy (Hartree): 0.20314
Internal energy at 0 K (Hartree): -425.449171
Internal energy at 298.15 K (Hartree): -425.439005
Enthalpy at 298.15 K (Hartree): -425.438061
Free energy at 298.15 K (Hartree): -425.483444
Heat capacity at 298.15 K (cal/mol K): 39.318
Atomization energy at 0 K (kcal/mol): -2126.494341583
Atomization energy at 298.15 K (kcal/mol): -2140.5561907641
Atomization enthalpy at 298.15 K (kcal/mol): -2153.597082802
Atomization free energy at 298.15 K (kcal/mol): -1971.748112147