Molecule SMILES: CC(C)(C=O)OC=O
Rotational constants A, B, C (GHz): 4.04586, 1.19615, 1.15989
Dipole moment mu (Debye): 2.7072
Isotropic polarizability alpha (Bohr^3): 62.23
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.2242
Electronic spatial extent r2 (Bohr^2): 1068.9416
Zero-point vibrational energy (Hartree): 0.125857
Internal energy at 0 K (Hartree): -420.910028
Internal energy at 298.15 K (Hartree): -420.900726
Enthalpy at 298.15 K (Hartree): -420.899782
Free energy at 298.15 K (Hartree): -420.944726
Heat capacity at 298.15 K (cal/mol K): 31.758
Atomization energy at 0 K (kcal/mol): -1556.3773147231
Atomization energy at 298.15 K (kcal/mol): -1564.760207454
Atomization enthalpy at 298.15 K (kcal/mol): -1573.650754966
Atomization free energy at 298.15 K (kcal/mol): -1450.881756661