Molecule SMILES: CC(C)(O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.29742, 1.19151, 0.96847
Dipole moment mu (Debye): 4.0733
Isotropic polarizability alpha (Bohr^3): 74.7
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): -0.0313
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1309.3006
Zero-point vibrational energy (Hartree): 0.178555
Internal energy at 0 K (Hartree): -461.371174
Internal energy at 298.15 K (Hartree): -461.36044
Enthalpy at 298.15 K (Hartree): -461.359495
Free energy at 298.15 K (Hartree): -461.406658
Heat capacity at 298.15 K (cal/mol K): 39.489
Atomization energy at 0 K (kcal/mol): -1941.2172892611
Atomization energy at 298.15 K (kcal/mol): -1953.144980333
Atomization enthalpy at 298.15 K (kcal/mol): -1964.999252852
Atomization free energy at 298.15 K (kcal/mol): -1800.3459113241