Molecule SMILES: COC(=O)C(=O)CC=O
Rotational constants A, B, C (GHz): 4.95669, 0.76605, 0.67837
Dipole moment mu (Debye): 3.5898
Isotropic polarizability alpha (Bohr^3): 63.89
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0861
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1575.2821
Zero-point vibrational energy (Hartree): 0.10797
Internal energy at 0 K (Hartree): -494.941641
Internal energy at 298.15 K (Hartree): -494.931615
Enthalpy at 298.15 K (Hartree): -494.930671
Free energy at 298.15 K (Hartree): -494.979256
Heat capacity at 298.15 K (cal/mol K): 32.284
Atomization energy at 0 K (kcal/mol): -1536.0334729431
Atomization energy at 298.15 K (kcal/mol): -1543.073496414
Atomization enthalpy at 298.15 K (kcal/mol): -1551.370420412
Atomization free energy at 298.15 K (kcal/mol): -1436.356178329