Molecule SMILES: C1COC(=O)OC1
Rotational constants A, B, C (GHz): 5.03048, 2.70264, 1.87228
Dipole moment mu (Debye): 5.7583
Isotropic polarizability alpha (Bohr^3): 50.52
HOMO energy (Hartree): -0.2791
LUMO energy (Hartree): 0.0416
HOMO-LUMO gap (Hartree): 0.3207
Electronic spatial extent r2 (Bohr^2): 652.3257
Zero-point vibrational energy (Hartree): 0.103543
Internal energy at 0 K (Hartree): -381.635659
Internal energy at 298.15 K (Hartree): -381.62967
Enthalpy at 298.15 K (Hartree): -381.628726
Free energy at 298.15 K (Hartree): -381.665914
Heat capacity at 298.15 K (cal/mol K): 21.338
Atomization energy at 0 K (kcal/mol): -1288.398968764
Atomization energy at 298.15 K (kcal/mol): -1296.194513071
Atomization enthalpy at 298.15 K (kcal/mol): -1303.306700077
Atomization free energy at 298.15 K (kcal/mol): -1202.613468392