Molecule SMILES: CC(O)CC(O)C1CO1
Rotational constants A, B, C (GHz): 3.96769, 0.81184, 0.73946
Dipole moment mu (Debye): 3.2341
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.2496
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3218
Electronic spatial extent r2 (Bohr^2): 1584.0611
Zero-point vibrational energy (Hartree): 0.180954
Internal energy at 0 K (Hartree): -461.341931
Internal energy at 298.15 K (Hartree): -461.33218
Enthalpy at 298.15 K (Hartree): -461.331236
Free energy at 298.15 K (Hartree): -461.376822
Heat capacity at 298.15 K (cal/mol K): 36.478
Atomization energy at 0 K (kcal/mol): -1922.8670435741
Atomization energy at 298.15 K (kcal/mol): -1935.411575993
Atomization enthalpy at 298.15 K (kcal/mol): -1947.266476021
Atomization free energy at 298.15 K (kcal/mol): -1781.6235528