Molecule SMILES: CC(C)(O)C1C2COC12
Rotational constants A, B, C (GHz): 2.89691, 1.27756, 1.25596
Dipole moment mu (Debye): 2.7424
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.072
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1144.2242
Zero-point vibrational energy (Hartree): 0.18081
Internal energy at 0 K (Hartree): -424.17607
Internal energy at 298.15 K (Hartree): -424.166921
Enthalpy at 298.15 K (Hartree): -424.165977
Free energy at 298.15 K (Hartree): -424.209519
Heat capacity at 298.15 K (cal/mol K): 35.814
Atomization energy at 0 K (kcal/mol): -1955.4636260881
Atomization energy at 298.15 K (kcal/mol): -1968.386546434
Atomization enthalpy at 298.15 K (kcal/mol): -1980.241446462
Atomization free energy at 298.15 K (kcal/mol): -1813.571291008