Molecule SMILES: CC(O)C1C2COC12
Rotational constants A, B, C (GHz): 3.88049, 1.68169, 1.49995
Dipole moment mu (Debye): 2.4817
Isotropic polarizability alpha (Bohr^3): 67.2
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 912.4912
Zero-point vibrational energy (Hartree): 0.154015
Internal energy at 0 K (Hartree): -384.888542
Internal energy at 298.15 K (Hartree): -384.88102
Enthalpy at 298.15 K (Hartree): -384.880075
Free energy at 298.15 K (Hartree): -384.920266
Heat capacity at 298.15 K (cal/mol K): 29.188
Atomization energy at 0 K (kcal/mol): -1679.227889198
Atomization energy at 298.15 K (kcal/mol): -1690.505480946
Atomization enthalpy at 298.15 K (kcal/mol): -1700.581392959
Atomization free energy at 298.15 K (kcal/mol): -1558.75118127