Molecule SMILES: COC(CC(C)=O)C=O
Rotational constants A, B, C (GHz): 2.02783, 1.14697, 0.81533
Dipole moment mu (Debye): 1.4407
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2148
Electronic spatial extent r2 (Bohr^2): 1441.8194
Zero-point vibrational energy (Hartree): 0.153868
Internal energy at 0 K (Hartree): -460.180838
Internal energy at 298.15 K (Hartree): -460.169931
Enthalpy at 298.15 K (Hartree): -460.168987
Free energy at 298.15 K (Hartree): -460.2186
Heat capacity at 298.15 K (cal/mol K): 36.453
Atomization energy at 0 K (kcal/mol): -1822.1223561511
Atomization energy at 298.15 K (kcal/mol): -1832.1643826781
Atomization enthalpy at 298.15 K (kcal/mol): -1842.8332906961
Atomization free energy at 298.15 K (kcal/mol): -1696.051405488