Molecule SMILES: CC(O)C1(CO1)C(C)O
Rotational constants A, B, C (GHz): 2.39513, 1.36655, 1.05076
Dipole moment mu (Debye): 1.4667
Isotropic polarizability alpha (Bohr^3): 73.69
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.329
Electronic spatial extent r2 (Bohr^2): 1224.9897
Zero-point vibrational energy (Hartree): 0.180097
Internal energy at 0 K (Hartree): -461.341048
Internal energy at 298.15 K (Hartree): -461.331026
Enthalpy at 298.15 K (Hartree): -461.330082
Free energy at 298.15 K (Hartree): -461.375664
Heat capacity at 298.15 K (cal/mol K): 38.115
Atomization energy at 0 K (kcal/mol): -1922.3129531271
Atomization energy at 298.15 K (kcal/mol): -1934.6874306071
Atomization enthalpy at 298.15 K (kcal/mol): -1946.5423306351
Atomization free energy at 298.15 K (kcal/mol): -1780.896897378