Molecule SMILES: CCC(C=O)(C=O)O
Rotational constants A, B, C (GHz): 2.31606, 1.76452, 1.55032
Dipole moment mu (Debye): 3.3863
Isotropic polarizability alpha (Bohr^3): 61.98
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0659
HOMO-LUMO gap (Hartree): 0.1888
Electronic spatial extent r2 (Bohr^2): 938.4677
Zero-point vibrational energy (Hartree): 0.12536
Internal energy at 0 K (Hartree): -420.888171
Internal energy at 298.15 K (Hartree): -420.878643
Enthalpy at 298.15 K (Hartree): -420.877699
Free energy at 298.15 K (Hartree): -420.922865
Heat capacity at 298.15 K (cal/mol K): 32.495
Atomization energy at 0 K (kcal/mol): -1542.6618505101
Atomization energy at 298.15 K (kcal/mol): -1550.902926207
Atomization enthalpy at 298.15 K (kcal/mol): -1559.793473719
Atomization free energy at 298.15 K (kcal/mol): -1437.163782412