Molecule SMILES: CC(CC(=O)C=O)C=O
Rotational constants A, B, C (GHz): 2.56524, 0.93493, 0.78078
Dipole moment mu (Debye): 2.138
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.1
HOMO-LUMO gap (Hartree): 0.1575
Electronic spatial extent r2 (Bohr^2): 1458.8006
Zero-point vibrational energy (Hartree): 0.131069
Internal energy at 0 K (Hartree): -458.99448
Internal energy at 298.15 K (Hartree): -458.984413
Enthalpy at 298.15 K (Hartree): -458.983468
Free energy at 298.15 K (Hartree): -459.031293
Heat capacity at 298.15 K (cal/mol K): 33.919
Atomization energy at 0 K (kcal/mol): -1705.5236538431
Atomization energy at 298.15 K (kcal/mol): -1714.315682442
Atomization enthalpy at 298.15 K (kcal/mol): -1723.7979709411
Atomization free energy at 298.15 K (kcal/mol): -1592.228158911