Molecule SMILES: O=C1CC2OC2CCO1
Rotational constants A, B, C (GHz): 2.75331, 1.52254, 1.0635
Dipole moment mu (Debye): 3.3371
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1090.3402
Zero-point vibrational energy (Hartree): 0.13694
Internal energy at 0 K (Hartree): -458.97256
Internal energy at 298.15 K (Hartree): -458.964889
Enthalpy at 298.15 K (Hartree): -458.963945
Free energy at 298.15 K (Hartree): -459.005237
Heat capacity at 298.15 K (cal/mol K): 28.966
Atomization energy at 0 K (kcal/mol): -1691.7686565631
Atomization energy at 298.15 K (kcal/mol): -1702.0641967261
Atomization enthalpy at 298.15 K (kcal/mol): -1711.5471127341
Atomization free energy at 298.15 K (kcal/mol): -1575.877784407