Molecule SMILES: COCC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.40616, 1.26618, 1.02628
Dipole moment mu (Debye): 3.7066
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2617
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2327
Electronic spatial extent r2 (Bohr^2): 1176.4243
Zero-point vibrational energy (Hartree): 0.150397
Internal energy at 0 K (Hartree): -422.080484
Internal energy at 298.15 K (Hartree): -422.070859
Enthalpy at 298.15 K (Hartree): -422.069915
Free energy at 298.15 K (Hartree): -422.115399
Heat capacity at 298.15 K (cal/mol K): 33.307
Atomization energy at 0 K (kcal/mol): -1662.9973689131
Atomization energy at 298.15 K (kcal/mol): -1672.954681725
Atomization enthalpy at 298.15 K (kcal/mol): -1683.031221247
Atomization free energy at 298.15 K (kcal/mol): -1544.2670185321