Molecule SMILES: CC1(C)OC(CO)C1O
Rotational constants A, B, C (GHz): 2.40804, 1.23459, 1.05457
Dipole moment mu (Debye): 2.9188
Isotropic polarizability alpha (Bohr^3): 74.62
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0546
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1258.9437
Zero-point vibrational energy (Hartree): 0.179813
Internal energy at 0 K (Hartree): -461.347239
Internal energy at 298.15 K (Hartree): -461.33697
Enthalpy at 298.15 K (Hartree): -461.336026
Free energy at 298.15 K (Hartree): -461.382294
Heat capacity at 298.15 K (cal/mol K): 37.984
Atomization energy at 0 K (kcal/mol): -1926.1978613461
Atomization energy at 298.15 K (kcal/mol): -1938.417344103
Atomization enthalpy at 298.15 K (kcal/mol): -1950.272244131
Atomization free energy at 298.15 K (kcal/mol): -1785.0572820481