Molecule SMILES: CC(=O)OC(C)(C)C=O
Rotational constants A, B, C (GHz): 3.11661, 1.0274, 0.93768
Dipole moment mu (Debye): 2.0739
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2249
Electronic spatial extent r2 (Bohr^2): 1325.3705
Zero-point vibrational energy (Hartree): 0.153813
Internal energy at 0 K (Hartree): -460.217735
Internal energy at 298.15 K (Hartree): -460.206931
Enthalpy at 298.15 K (Hartree): -460.205987
Free energy at 298.15 K (Hartree): -460.254547
Heat capacity at 298.15 K (cal/mol K): 37.337
Atomization energy at 0 K (kcal/mol): -1845.2755557241
Atomization energy at 298.15 K (kcal/mol): -1855.382215678
Atomization enthalpy at 298.15 K (kcal/mol): -1866.051123696
Atomization free energy at 298.15 K (kcal/mol): -1718.608471511