Molecule SMILES: OCCC1COC(=O)C1
Rotational constants A, B, C (GHz): 5.50334, 0.70778, 0.64829
Dipole moment mu (Debye): 4.6757
Isotropic polarizability alpha (Bohr^3): 71.82
HOMO energy (Hartree): -0.2634
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2783
Electronic spatial extent r2 (Bohr^2): 1661.9687
Zero-point vibrational energy (Hartree): 0.159504
Internal energy at 0 K (Hartree): -460.20544
Internal energy at 298.15 K (Hartree): -460.196369
Enthalpy at 298.15 K (Hartree): -460.195424
Free energy at 298.15 K (Hartree): -460.240099
Heat capacity at 298.15 K (cal/mol K): 32.623
Atomization energy at 0 K (kcal/mol): -1837.5603325691
Atomization energy at 298.15 K (kcal/mol): -1848.75446562
Atomization enthalpy at 298.15 K (kcal/mol): -1859.422746129
Atomization free energy at 298.15 K (kcal/mol): -1709.5422214791