Molecule SMILES: CC(O)C1C(O)C1(C)O
Rotational constants A, B, C (GHz): 2.0928, 1.25973, 1.04002
Dipole moment mu (Debye): 2.2815
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0641
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1283.6112
Zero-point vibrational energy (Hartree): 0.17845
Internal energy at 0 K (Hartree): -461.339305
Internal energy at 298.15 K (Hartree): -461.32837
Enthalpy at 298.15 K (Hartree): -461.327426
Free energy at 298.15 K (Hartree): -461.374886
Heat capacity at 298.15 K (cal/mol K): 40.328
Atomization energy at 0 K (kcal/mol): -1921.2192049401
Atomization energy at 298.15 K (kcal/mol): -1933.0207667031
Atomization enthalpy at 298.15 K (kcal/mol): -1944.8756667311
Atomization free energy at 298.15 K (kcal/mol): -1780.408695376