Molecule SMILES: O=CCC1OC11COC1
Rotational constants A, B, C (GHz): 5.41669, 0.7561, 0.72438
Dipole moment mu (Debye): 1.1938
Isotropic polarizability alpha (Bohr^3): 70.13
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1524.3381
Zero-point vibrational energy (Hartree): 0.133224
Internal energy at 0 K (Hartree): -458.92013
Internal energy at 298.15 K (Hartree): -458.911306
Enthalpy at 298.15 K (Hartree): -458.910362
Free energy at 298.15 K (Hartree): -458.955163
Heat capacity at 298.15 K (cal/mol K): 30.766
Atomization energy at 0 K (kcal/mol): -1658.868359693
Atomization energy at 298.15 K (kcal/mol): -1668.4403819791
Atomization enthalpy at 298.15 K (kcal/mol): -1677.9232979871
Atomization free energy at 298.15 K (kcal/mol): -1544.455898741