Molecule SMILES: C(C(=O)CO)O
Rotational constants A, B, C (GHz): 9.64235, 1.99929, 1.69878
Dipole moment mu (Debye): 5.1141
Isotropic polarizability alpha (Bohr^3): 43.53
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 677.014
Zero-point vibrational energy (Hartree): 0.09331
Internal energy at 0 K (Hartree): -343.492484
Internal energy at 298.15 K (Hartree): -343.485107
Enthalpy at 298.15 K (Hartree): -343.484162
Free energy at 298.15 K (Hartree): -343.524104
Heat capacity at 298.15 K (cal/mol K): 24.017
Atomization energy at 0 K (kcal/mol): -1102.403418637
Atomization energy at 298.15 K (kcal/mol): -1108.4388001991
Atomization enthalpy at 298.15 K (kcal/mol): -1114.9579912
Atomization free energy at 298.15 K (kcal/mol): -1026.601586455