Molecule SMILES: COCC(=O)C(O)CO
Rotational constants A, B, C (GHz): 2.10378, 1.11565, 0.87516
Dipole moment mu (Debye): 2.577
Isotropic polarizability alpha (Bohr^3): 68.81
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1387.0477
Zero-point vibrational energy (Hartree): 0.156116
Internal energy at 0 K (Hartree): -497.290926
Internal energy at 298.15 K (Hartree): -497.280532
Enthalpy at 298.15 K (Hartree): -497.279587
Free energy at 298.15 K (Hartree): -497.32731
Heat capacity at 298.15 K (cal/mol K): 36.304
Atomization energy at 0 K (kcal/mol): -1754.5277141801
Atomization energy at 298.15 K (kcal/mol): -1764.891025315
Atomization enthalpy at 298.15 K (kcal/mol): -1775.5593058241
Atomization free energy at 298.15 K (kcal/mol): -1627.3360324431