Molecule SMILES: CC(O)C(O)C1CO1
Rotational constants A, B, C (GHz): 3.74138, 1.37728, 1.13328
Dipole moment mu (Debye): 1.7266
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0689
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 1077.0398
Zero-point vibrational energy (Hartree): 0.151808
Internal energy at 0 K (Hartree): -422.049648
Internal energy at 298.15 K (Hartree): -422.040825
Enthalpy at 298.15 K (Hartree): -422.039881
Free energy at 298.15 K (Hartree): -422.082943
Heat capacity at 298.15 K (cal/mol K): 32.496
Atomization energy at 0 K (kcal/mol): -1643.6475013891
Atomization energy at 298.15 K (kcal/mol): -1654.108076419
Atomization enthalpy at 298.15 K (kcal/mol): -1664.184615941
Atomization free energy at 298.15 K (kcal/mol): -1523.9005864281