Molecule SMILES: CC1(C)OC2C(O)C12O
Rotational constants A, B, C (GHz): 2.20721, 1.66478, 1.36782
Dipole moment mu (Debye): 1.2423
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1046.8679
Zero-point vibrational energy (Hartree): 0.156227
Internal energy at 0 K (Hartree): -460.115736
Internal energy at 298.15 K (Hartree): -460.106457
Enthalpy at 298.15 K (Hartree): -460.105513
Free energy at 298.15 K (Hartree): -460.148772
Heat capacity at 298.15 K (cal/mol K): 35.967
Atomization energy at 0 K (kcal/mol): -1781.2702652331
Atomization energy at 298.15 K (kcal/mol): -1792.3338764121
Atomization enthalpy at 298.15 K (kcal/mol): -1803.00278443
Atomization free energy at 298.15 K (kcal/mol): -1652.2337070361