Molecule SMILES: CC1(CC1O)OCCO
Rotational constants A, B, C (GHz): 3.51864, 0.78361, 0.77444
Dipole moment mu (Debye): 3.0858
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3237
Electronic spatial extent r2 (Bohr^2): 1578.8022
Zero-point vibrational energy (Hartree): 0.179494
Internal energy at 0 K (Hartree): -461.329125
Internal energy at 298.15 K (Hartree): -461.318685
Enthalpy at 298.15 K (Hartree): -461.317741
Free energy at 298.15 K (Hartree): -461.365163
Heat capacity at 298.15 K (cal/mol K): 38.146
Atomization energy at 0 K (kcal/mol): -1914.8311633201
Atomization energy at 298.15 K (kcal/mol): -1926.9433420381
Atomization enthalpy at 298.15 K (kcal/mol): -1938.7982420661
Atomization free energy at 298.15 K (kcal/mol): -1774.307425369