Molecule SMILES: CC(CO)C(C=O)C=O
Rotational constants A, B, C (GHz): 1.99308, 1.15311, 0.77821
Dipole moment mu (Debye): 3.0833
Isotropic polarizability alpha (Bohr^3): 74.13
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0592
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1434.6334
Zero-point vibrational energy (Hartree): 0.154595
Internal energy at 0 K (Hartree): -460.169321
Internal energy at 298.15 K (Hartree): -460.158522
Enthalpy at 298.15 K (Hartree): -460.157578
Free energy at 298.15 K (Hartree): -460.206404
Heat capacity at 298.15 K (cal/mol K): 36.724
Atomization energy at 0 K (kcal/mol): -1814.8953349981
Atomization energy at 298.15 K (kcal/mol): -1825.005132497
Atomization enthalpy at 298.15 K (kcal/mol): -1835.674040515
Atomization free energy at 298.15 K (kcal/mol): -1688.3983057241