Molecule SMILES: CC(=O)C(CO)C(=O)C
Rotational constants A, B, C (GHz): 1.92216, 1.41595, 0.9528
Dipole moment mu (Debye): 3.2832
Isotropic polarizability alpha (Bohr^3): 72.54
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1285.1995
Zero-point vibrational energy (Hartree): 0.155203
Internal energy at 0 K (Hartree): -460.200588
Internal energy at 298.15 K (Hartree): -460.190051
Enthalpy at 298.15 K (Hartree): -460.189106
Free energy at 298.15 K (Hartree): -460.237054
Heat capacity at 298.15 K (cal/mol K): 36.721
Atomization energy at 0 K (kcal/mol): -1834.5156589011
Atomization energy at 298.15 K (kcal/mol): -1844.7898637581
Atomization enthalpy at 298.15 K (kcal/mol): -1855.458144267
Atomization free energy at 298.15 K (kcal/mol): -1707.631456574