Molecule SMILES: CC(C)OC1C(O)C1O
Rotational constants A, B, C (GHz): 2.67964, 1.12327, 0.96212
Dipole moment mu (Debye): 2.0814
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0604
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 1329.2424
Zero-point vibrational energy (Hartree): 0.179495
Internal energy at 0 K (Hartree): -461.329538
Internal energy at 298.15 K (Hartree): -461.319303
Enthalpy at 298.15 K (Hartree): -461.318359
Free energy at 298.15 K (Hartree): -461.365334
Heat capacity at 298.15 K (cal/mol K): 37.84
Atomization energy at 0 K (kcal/mol): -1915.0903245371
Atomization energy at 298.15 K (kcal/mol): -1927.3311426001
Atomization enthalpy at 298.15 K (kcal/mol): -1939.186042628
Atomization free energy at 298.15 K (kcal/mol): -1774.414729408