Molecule SMILES: COC(C)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.26076, 1.348, 1.10312
Dipole moment mu (Debye): 2.9926
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.2923
Electronic spatial extent r2 (Bohr^2): 1222.6885
Zero-point vibrational energy (Hartree): 0.180589
Internal energy at 0 K (Hartree): -461.325314
Internal energy at 298.15 K (Hartree): -461.315314
Enthalpy at 298.15 K (Hartree): -461.31437
Free energy at 298.15 K (Hartree): -461.360225
Heat capacity at 298.15 K (cal/mol K): 37.191
Atomization energy at 0 K (kcal/mol): -1912.4397265211
Atomization energy at 298.15 K (kcal/mol): -1924.828009199
Atomization enthalpy at 298.15 K (kcal/mol): -1936.682909227
Atomization free energy at 298.15 K (kcal/mol): -1771.2087859271