Molecule SMILES: COC1C2OC(C=O)C12
Rotational constants A, B, C (GHz): 2.42623, 1.5124, 1.19757
Dipole moment mu (Debye): 3.4508
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2203
Electronic spatial extent r2 (Bohr^2): 1081.6613
Zero-point vibrational energy (Hartree): 0.133401
Internal energy at 0 K (Hartree): -458.901177
Internal energy at 298.15 K (Hartree): -458.89252
Enthalpy at 298.15 K (Hartree): -458.891575
Free energy at 298.15 K (Hartree): -458.935313
Heat capacity at 298.15 K (cal/mol K): 30.825
Atomization energy at 0 K (kcal/mol): -1646.9751816161
Atomization energy at 298.15 K (kcal/mol): -1656.651997905
Atomization enthalpy at 298.15 K (kcal/mol): -1666.134286404
Atomization free energy at 298.15 K (kcal/mol): -1531.999845091