Molecule SMILES: CC(CO)OC(C)=O
Rotational constants A, B, C (GHz): 3.50997, 1.26261, 1.0681
Dipole moment mu (Debye): 1.367
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 1150.8906
Zero-point vibrational energy (Hartree): 0.151021
Internal energy at 0 K (Hartree): -422.118575
Internal energy at 298.15 K (Hartree): -422.108941
Enthalpy at 298.15 K (Hartree): -422.107997
Free energy at 298.15 K (Hartree): -422.153776
Heat capacity at 298.15 K (cal/mol K): 33.267
Atomization energy at 0 K (kcal/mol): -1686.8998142321
Atomization energy at 298.15 K (kcal/mol): -1696.851479463
Atomization enthalpy at 298.15 K (kcal/mol): -1706.928018985
Atomization free energy at 298.15 K (kcal/mol): -1568.348931425