Molecule SMILES: CC(=O)C1C2CCOC12
Rotational constants A, B, C (GHz): 3.0593, 1.3399, 1.23752
Dipole moment mu (Debye): 2.8248
Isotropic polarizability alpha (Bohr^3): 76.34
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1110.792
Zero-point vibrational energy (Hartree): 0.159317
Internal energy at 0 K (Hartree): -423.034693
Internal energy at 298.15 K (Hartree): -423.026166
Enthalpy at 298.15 K (Hartree): -423.025221
Free energy at 298.15 K (Hartree): -423.068385
Heat capacity at 298.15 K (cal/mol K): 31.566
Atomization energy at 0 K (kcal/mol): -1867.0909061091
Atomization energy at 298.15 K (kcal/mol): -1878.627031565
Atomization enthalpy at 298.15 K (kcal/mol): -1889.295312074
Atomization free energy at 298.15 K (kcal/mol): -1738.722017488