Molecule SMILES: CC(O)C1COC1C
Rotational constants A, B, C (GHz): 3.03438, 1.6282, 1.17779
Dipole moment mu (Debye): 2.26
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 1064.0558
Zero-point vibrational energy (Hartree): 0.175479
Internal energy at 0 K (Hartree): -386.124
Internal energy at 298.15 K (Hartree): -386.114827
Enthalpy at 298.15 K (Hartree): -386.113883
Free energy at 298.15 K (Hartree): -386.158104
Heat capacity at 298.15 K (cal/mol K): 33.366
Atomization energy at 0 K (kcal/mol): -1826.6372834061
Atomization energy at 298.15 K (kcal/mol): -1838.655963283
Atomization enthalpy at 298.15 K (kcal/mol): -1849.918494815
Atomization free energy at 298.15 K (kcal/mol): -1694.283085126