Molecule SMILES: CC(CO)C(O)C=O
Rotational constants A, B, C (GHz): 4.29598, 1.09697, 1.0282
Dipole moment mu (Debye): 0.9051
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2244
Electronic spatial extent r2 (Bohr^2): 1167.1064
Zero-point vibrational energy (Hartree): 0.150821
Internal energy at 0 K (Hartree): -422.080414
Internal energy at 298.15 K (Hartree): -422.070916
Enthalpy at 298.15 K (Hartree): -422.069972
Free energy at 298.15 K (Hartree): -422.114725
Heat capacity at 298.15 K (cal/mol K): 33.546
Atomization energy at 0 K (kcal/mol): -1662.9534432831
Atomization energy at 298.15 K (kcal/mol): -1672.990449738
Atomization enthalpy at 298.15 K (kcal/mol): -1683.06698926
Atomization free energy at 298.15 K (kcal/mol): -1543.844077466