Molecule SMILES: CC(OC=O)C(O)CO
Rotational constants A, B, C (GHz): 2.42254, 0.95723, 0.72096
Dipole moment mu (Debye): 3.1694
Isotropic polarizability alpha (Bohr^3): 69.67
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1527.3624
Zero-point vibrational energy (Hartree): 0.155853
Internal energy at 0 K (Hartree): -497.316004
Internal energy at 298.15 K (Hartree): -497.305418
Enthalpy at 298.15 K (Hartree): -497.304473
Free energy at 298.15 K (Hartree): -497.352557
Heat capacity at 298.15 K (cal/mol K): 36.846
Atomization energy at 0 K (kcal/mol): -1770.2643848821
Atomization energy at 298.15 K (kcal/mol): -1780.507214289
Atomization enthalpy at 298.15 K (kcal/mol): -1791.175494798
Atomization free energy at 298.15 K (kcal/mol): -1643.178752166