Molecule SMILES: OC(C=O)C1OCCO1
Rotational constants A, B, C (GHz): 3.38332, 1.17575, 1.09831
Dipole moment mu (Debye): 1.6734
Isotropic polarizability alpha (Bohr^3): 65.29
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0383
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1141.3851
Zero-point vibrational energy (Hartree): 0.134982
Internal energy at 0 K (Hartree): -496.099656
Internal energy at 298.15 K (Hartree): -496.091097
Enthalpy at 298.15 K (Hartree): -496.090153
Free energy at 298.15 K (Hartree): -496.133672
Heat capacity at 298.15 K (cal/mol K): 30.52
Atomization energy at 0 K (kcal/mol): -1634.8466876641
Atomization energy at 298.15 K (kcal/mol): -1644.584372326
Atomization enthalpy at 298.15 K (kcal/mol): -1654.067288334
Atomization free energy at 298.15 K (kcal/mol): -1519.540026387