Molecule SMILES: CC1(O)C(O)C1(C)CO
Rotational constants A, B, C (GHz): 2.07666, 1.32541, 1.12169
Dipole moment mu (Debye): 2.2781
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1229.2955
Zero-point vibrational energy (Hartree): 0.178213
Internal energy at 0 K (Hartree): -461.33505
Internal energy at 298.15 K (Hartree): -461.323913
Enthalpy at 298.15 K (Hartree): -461.322969
Free energy at 298.15 K (Hartree): -461.370402
Heat capacity at 298.15 K (cal/mol K): 40.799
Atomization energy at 0 K (kcal/mol): -1918.5491541451
Atomization energy at 298.15 K (kcal/mol): -1930.2239590901
Atomization enthalpy at 298.15 K (kcal/mol): -1942.0788591181
Atomization free energy at 298.15 K (kcal/mol): -1777.5949450201