Molecule SMILES: CC1(C)OCC1(O)CO
Rotational constants A, B, C (GHz): 2.48057, 1.26377, 1.22232
Dipole moment mu (Debye): 3.0819
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0537
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 1178.4259
Zero-point vibrational energy (Hartree): 0.179445
Internal energy at 0 K (Hartree): -461.34595
Internal energy at 298.15 K (Hartree): -461.335776
Enthalpy at 298.15 K (Hartree): -461.334832
Free energy at 298.15 K (Hartree): -461.380417
Heat capacity at 298.15 K (cal/mol K): 38.337
Atomization energy at 0 K (kcal/mol): -1925.3890022451
Atomization energy at 298.15 K (kcal/mol): -1937.6680983571
Atomization enthalpy at 298.15 K (kcal/mol): -1949.5229983851
Atomization free energy at 298.15 K (kcal/mol): -1783.8794476551