Molecule SMILES: CC(=O)C1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.27056, 1.30614, 1.1221
Dipole moment mu (Debye): 2.1278
Isotropic polarizability alpha (Bohr^3): 73.65
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.205
Electronic spatial extent r2 (Bohr^2): 1199.5608
Zero-point vibrational energy (Hartree): 0.15529
Internal energy at 0 K (Hartree): -460.170578
Internal energy at 298.15 K (Hartree): -460.160532
Enthalpy at 298.15 K (Hartree): -460.159588
Free energy at 298.15 K (Hartree): -460.205199
Heat capacity at 298.15 K (cal/mol K): 37.063
Atomization energy at 0 K (kcal/mol): -1815.6841138111
Atomization energy at 298.15 K (kcal/mol): -1826.266425587
Atomization enthalpy at 298.15 K (kcal/mol): -1836.935333605
Atomization free energy at 298.15 K (kcal/mol): -1687.6421573791