Molecule SMILES: CC(O)CC(C=O)C=O
Rotational constants A, B, C (GHz): 2.13086, 1.14809, 0.83288
Dipole moment mu (Debye): 1.3456
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1399.665
Zero-point vibrational energy (Hartree): 0.155151
Internal energy at 0 K (Hartree): -460.181623
Internal energy at 298.15 K (Hartree): -460.171442
Enthalpy at 298.15 K (Hartree): -460.170497
Free energy at 298.15 K (Hartree): -460.217444
Heat capacity at 298.15 K (cal/mol K): 35.97
Atomization energy at 0 K (kcal/mol): -1822.6149507161
Atomization energy at 298.15 K (kcal/mol): -1833.1125487771
Atomization enthalpy at 298.15 K (kcal/mol): -1843.7808292861
Atomization free energy at 298.15 K (kcal/mol): -1695.3260050841