Molecule SMILES: CCC(=O)C(O)CO
Rotational constants A, B, C (GHz): 3.92567, 1.14314, 0.94481
Dipole moment mu (Debye): 2.4122
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): -0.0321
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1235.5239
Zero-point vibrational energy (Hartree): 0.151318
Internal energy at 0 K (Hartree): -422.095078
Internal energy at 298.15 K (Hartree): -422.085646
Enthalpy at 298.15 K (Hartree): -422.084702
Free energy at 298.15 K (Hartree): -422.130083
Heat capacity at 298.15 K (cal/mol K): 33.171
Atomization energy at 0 K (kcal/mol): -1672.1552352591
Atomization energy at 298.15 K (kcal/mol): -1682.233657308
Atomization enthalpy at 298.15 K (kcal/mol): -1692.31019683
Atomization free energy at 298.15 K (kcal/mol): -1553.481360688