Molecule SMILES: CCC1OC2C(O)C2O1
Rotational constants A, B, C (GHz): 3.36489, 1.14916, 1.12551
Dipole moment mu (Debye): 1.9461
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1194.3172
Zero-point vibrational energy (Hartree): 0.158472
Internal energy at 0 K (Hartree): -460.13568
Internal energy at 298.15 K (Hartree): -460.1271
Enthalpy at 298.15 K (Hartree): -460.126156
Free energy at 298.15 K (Hartree): -460.169219
Heat capacity at 298.15 K (cal/mol K): 32.399
Atomization energy at 0 K (kcal/mol): -1793.7853047291
Atomization energy at 298.15 K (kcal/mol): -1805.287544699
Atomization enthalpy at 298.15 K (kcal/mol): -1815.956452717
Atomization free energy at 298.15 K (kcal/mol): -1665.0643835591