Molecule SMILES: CC(O)C(C)OC(C)=O
Rotational constants A, B, C (GHz): 2.41637, 1.04254, 0.93078
Dipole moment mu (Debye): 1.3634
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2805
Electronic spatial extent r2 (Bohr^2): 1402.2222
Zero-point vibrational energy (Hartree): 0.178643
Internal energy at 0 K (Hartree): -461.412595
Internal energy at 298.15 K (Hartree): -461.401516
Enthalpy at 298.15 K (Hartree): -461.400571
Free energy at 298.15 K (Hartree): -461.449659
Heat capacity at 298.15 K (cal/mol K): 39.019
Atomization energy at 0 K (kcal/mol): -1967.2093395501
Atomization energy at 298.15 K (kcal/mol): -1978.920540017
Atomization enthalpy at 298.15 K (kcal/mol): -1990.774812536
Atomization free energy at 298.15 K (kcal/mol): -1827.3294258331