Molecule SMILES: CC1OC2(C)C(O)C12O
Rotational constants A, B, C (GHz): 1.97566, 1.54744, 1.42978
Dipole moment mu (Debye): 0.9794
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0715
HOMO-LUMO gap (Hartree): 0.2963
Electronic spatial extent r2 (Bohr^2): 1088.6485
Zero-point vibrational energy (Hartree): 0.156379
Internal energy at 0 K (Hartree): -460.119823
Internal energy at 298.15 K (Hartree): -460.110311
Enthalpy at 298.15 K (Hartree): -460.109367
Free energy at 298.15 K (Hartree): -460.153284
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -1783.8348945161
Atomization energy at 298.15 K (kcal/mol): -1794.7522960981
Atomization enthalpy at 298.15 K (kcal/mol): -1805.421204116
Atomization free energy at 298.15 K (kcal/mol): -1655.0650276441