Molecule SMILES: CCC(=O)C(=O)C(C)O
Rotational constants A, B, C (GHz): 3.27431, 0.94174, 0.79538
Dipole moment mu (Debye): 2.0811
Isotropic polarizability alpha (Bohr^3): 73.12
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.094
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1481.8876
Zero-point vibrational energy (Hartree): 0.154943
Internal energy at 0 K (Hartree): -460.199383
Internal energy at 298.15 K (Hartree): -460.188697
Enthalpy at 298.15 K (Hartree): -460.187753
Free energy at 298.15 K (Hartree): -460.236242
Heat capacity at 298.15 K (cal/mol K): 37.11
Atomization energy at 0 K (kcal/mol): -1833.7595105561
Atomization energy at 298.15 K (kcal/mol): -1843.940216572
Atomization enthalpy at 298.15 K (kcal/mol): -1854.60912459
Atomization free energy at 298.15 K (kcal/mol): -1707.121919266