Molecule SMILES: C1C(CC1=O)CO
Rotational constants A, B, C (GHz): 7.64253, 1.46646, 1.31063
Dipole moment mu (Debye): 3.483
Isotropic polarizability alpha (Bohr^3): 57.88
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 882.5778
Zero-point vibrational energy (Hartree): 0.12355
Internal energy at 0 K (Hartree): -345.655968
Internal energy at 298.15 K (Hartree): -345.648615
Enthalpy at 298.15 K (Hartree): -345.647671
Free energy at 298.15 K (Hartree): -345.688146
Heat capacity at 298.15 K (cal/mol K): 26.192
Atomization energy at 0 K (kcal/mol): -1437.476281894
Atomization energy at 298.15 K (kcal/mol): -1446.1936369221
Atomization enthalpy at 298.15 K (kcal/mol): -1454.491815938
Atomization free energy at 298.15 K (kcal/mol): -1339.782543229