Molecule SMILES: CC1(O)C(O)CC1CO
Rotational constants A, B, C (GHz): 2.42509, 1.1364, 0.96524
Dipole moment mu (Debye): 1.2291
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0739
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1313.5367
Zero-point vibrational energy (Hartree): 0.179678
Internal energy at 0 K (Hartree): -461.343052
Internal energy at 298.15 K (Hartree): -461.33263
Enthalpy at 298.15 K (Hartree): -461.331686
Free energy at 298.15 K (Hartree): -461.377969
Heat capacity at 298.15 K (cal/mol K): 38.838
Atomization energy at 0 K (kcal/mol): -1923.5704811631
Atomization energy at 298.15 K (kcal/mol): -1935.693955043
Atomization enthalpy at 298.15 K (kcal/mol): -1947.548855071
Atomization free energy at 298.15 K (kcal/mol): -1782.3433056231