Molecule SMILES: CCC(O)C(CO)C=O
Rotational constants A, B, C (GHz): 2.64678, 0.96541, 0.86018
Dipole moment mu (Debye): 2.4857
Isotropic polarizability alpha (Bohr^3): 75.25
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1458.368
Zero-point vibrational energy (Hartree): 0.179659
Internal energy at 0 K (Hartree): -461.368733
Internal energy at 298.15 K (Hartree): -461.357884
Enthalpy at 298.15 K (Hartree): -461.356939
Free energy at 298.15 K (Hartree): -461.405186
Heat capacity at 298.15 K (cal/mol K): 38.256
Atomization energy at 0 K (kcal/mol): -1939.6855397921
Atomization energy at 298.15 K (kcal/mol): -1951.5410673291
Atomization enthalpy at 298.15 K (kcal/mol): -1963.3953398481
Atomization free energy at 298.15 K (kcal/mol): -1799.422218076