Molecule SMILES: OC1CCOC(=O)C1
Rotational constants A, B, C (GHz): 3.46296, 1.7202, 1.20612
Dipole moment mu (Debye): 3.4681
Isotropic polarizability alpha (Bohr^3): 61.03
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0092
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 954.5165
Zero-point vibrational energy (Hartree): 0.131346
Internal energy at 0 K (Hartree): -420.917961
Internal energy at 298.15 K (Hartree): -420.910518
Enthalpy at 298.15 K (Hartree): -420.909574
Free energy at 298.15 K (Hartree): -420.949865
Heat capacity at 298.15 K (cal/mol K): 27.679
Atomization energy at 0 K (kcal/mol): -1561.3553436201
Atomization energy at 298.15 K (kcal/mol): -1570.904775582
Atomization enthalpy at 298.15 K (kcal/mol): -1579.795323094
Atomization free energy at 298.15 K (kcal/mol): -1454.106525412