Molecule SMILES: CC1OC(C)C1(O)CO
Rotational constants A, B, C (GHz): 2.1135, 1.40909, 1.14183
Dipole moment mu (Debye): 3.3075
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1206.3288
Zero-point vibrational energy (Hartree): 0.179795
Internal energy at 0 K (Hartree): -461.349949
Internal energy at 298.15 K (Hartree): -461.33969
Enthalpy at 298.15 K (Hartree): -461.338746
Free energy at 298.15 K (Hartree): -461.38518
Heat capacity at 298.15 K (cal/mol K): 37.877
Atomization energy at 0 K (kcal/mol): -1927.8984107361
Atomization energy at 298.15 K (kcal/mol): -1940.1241685831
Atomization enthalpy at 298.15 K (kcal/mol): -1951.979068611
Atomization free energy at 298.15 K (kcal/mol): -1786.8682730221