Molecule SMILES: CC(O)(CC=O)C=O
Rotational constants A, B, C (GHz): 3.19806, 1.32224, 1.17855
Dipole moment mu (Debye): 2.4185
Isotropic polarizability alpha (Bohr^3): 62.08
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0444
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1049.8235
Zero-point vibrational energy (Hartree): 0.125547
Internal energy at 0 K (Hartree): -420.890678
Internal energy at 298.15 K (Hartree): -420.881293
Enthalpy at 298.15 K (Hartree): -420.880349
Free energy at 298.15 K (Hartree): -420.925758
Heat capacity at 298.15 K (cal/mol K): 32.157
Atomization energy at 0 K (kcal/mol): -1544.235015573
Atomization energy at 298.15 K (kcal/mol): -1552.565825057
Atomization enthalpy at 298.15 K (kcal/mol): -1561.456372569
Atomization free energy at 298.15 K (kcal/mol): -1438.979165949