Molecule SMILES: CC(O)C1CC(CO)O1
Rotational constants A, B, C (GHz): 2.87187, 1.00992, 0.9428
Dipole moment mu (Debye): 2.1137
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1368.187
Zero-point vibrational energy (Hartree): 0.181326
Internal energy at 0 K (Hartree): -461.345457
Internal energy at 298.15 K (Hartree): -461.335652
Enthalpy at 298.15 K (Hartree): -461.334707
Free energy at 298.15 K (Hartree): -461.380605
Heat capacity at 298.15 K (cal/mol K): 36.306
Atomization energy at 0 K (kcal/mol): -1925.0796403081
Atomization energy at 298.15 K (kcal/mol): -1937.590287241
Atomization enthalpy at 298.15 K (kcal/mol): -1949.44455976
Atomization free energy at 298.15 K (kcal/mol): -1783.997419347