Molecule SMILES: CC(CO)OCCO
Rotational constants A, B, C (GHz): 3.30219, 1.0584, 0.99677
Dipole moment mu (Debye): 2.3461
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0638
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1278.9346
Zero-point vibrational energy (Hartree): 0.175094
Internal energy at 0 K (Hartree): -423.261386
Internal energy at 298.15 K (Hartree): -423.251513
Enthalpy at 298.15 K (Hartree): -423.250569
Free energy at 298.15 K (Hartree): -423.296961
Heat capacity at 298.15 K (cal/mol K): 34.869
Atomization energy at 0 K (kcal/mol): -1776.1723821171
Atomization energy at 298.15 K (kcal/mol): -1787.751178185
Atomization enthalpy at 298.15 K (kcal/mol): -1799.013709717
Atomization free energy at 298.15 K (kcal/mol): -1644.485225904