Molecule SMILES: CC1OCOCC1C=O
Rotational constants A, B, C (GHz): 2.26214, 1.54959, 1.09714
Dipole moment mu (Debye): 2.8739
Isotropic polarizability alpha (Bohr^3): 71.68
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): -0.0257
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1140.4784
Zero-point vibrational energy (Hartree): 0.158818
Internal energy at 0 K (Hartree): -460.174222
Internal energy at 298.15 K (Hartree): -460.165428
Enthalpy at 298.15 K (Hartree): -460.164484
Free energy at 298.15 K (Hartree): -460.2088
Heat capacity at 298.15 K (cal/mol K): 32.087
Atomization energy at 0 K (kcal/mol): -1817.9707566071
Atomization energy at 298.15 K (kcal/mol): -1829.338709651
Atomization enthalpy at 298.15 K (kcal/mol): -1840.007617669
Atomization free energy at 298.15 K (kcal/mol): -1689.901817288