Molecule SMILES: CC(CO)C1(O)COC1
Rotational constants A, B, C (GHz): 2.66395, 1.05175, 0.98328
Dipole moment mu (Debye): 2.0185
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1321.997
Zero-point vibrational energy (Hartree): 0.180196
Internal energy at 0 K (Hartree): -461.330955
Internal energy at 298.15 K (Hartree): -461.320735
Enthalpy at 298.15 K (Hartree): -461.31979
Free energy at 298.15 K (Hartree): -461.366206
Heat capacity at 298.15 K (cal/mol K): 37.349
Atomization energy at 0 K (kcal/mol): -1915.9795047901
Atomization energy at 298.15 K (kcal/mol): -1928.2297354881
Atomization enthalpy at 298.15 K (kcal/mol): -1940.0840080071
Atomization free energy at 298.15 K (kcal/mol): -1774.961917256