Molecule SMILES: COCC(C)(O)CC=O
Rotational constants A, B, C (GHz): 4.13564, 0.74003, 0.73588
Dipole moment mu (Debye): 4.2709
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2255
Electronic spatial extent r2 (Bohr^2): 1626.5976
Zero-point vibrational energy (Hartree): 0.177972
Internal energy at 0 K (Hartree): -461.363482
Internal energy at 298.15 K (Hartree): -461.35242
Enthalpy at 298.15 K (Hartree): -461.351476
Free energy at 298.15 K (Hartree): -461.400319
Heat capacity at 298.15 K (cal/mol K): 38.834
Atomization energy at 0 K (kcal/mol): -1936.3904900331
Atomization energy at 298.15 K (kcal/mol): -1948.112358153
Atomization enthalpy at 298.15 K (kcal/mol): -1959.967258181
Atomization free energy at 298.15 K (kcal/mol): -1796.368131773