Molecule SMILES: CCC1(OC)C(O)C1O
Rotational constants A, B, C (GHz): 1.925, 1.42466, 1.09832
Dipole moment mu (Debye): 1.1673
Isotropic polarizability alpha (Bohr^3): 74.86
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0491
HOMO-LUMO gap (Hartree): 0.2716
Electronic spatial extent r2 (Bohr^2): 1241.7476
Zero-point vibrational energy (Hartree): 0.179175
Internal energy at 0 K (Hartree): -461.323563
Internal energy at 298.15 K (Hartree): -461.312954
Enthalpy at 298.15 K (Hartree): -461.312009
Free energy at 298.15 K (Hartree): -461.35888
Heat capacity at 298.15 K (cal/mol K): 38.767
Atomization energy at 0 K (kcal/mol): -1911.3409582621
Atomization energy at 298.15 K (kcal/mol): -1923.3470879591
Atomization enthalpy at 298.15 K (kcal/mol): -1935.201360478
Atomization free energy at 298.15 K (kcal/mol): -1770.3647863221