Molecule SMILES: COC1OC(=O)C2OC12
Rotational constants A, B, C (GHz): 3.04063, 1.42206, 1.07231
Dipole moment mu (Debye): 3.9954
Isotropic polarizability alpha (Bohr^3): 61.85
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0178
HOMO-LUMO gap (Hartree): 0.2515
Electronic spatial extent r2 (Bohr^2): 1091.8291
Zero-point vibrational energy (Hartree): 0.111825
Internal energy at 0 K (Hartree): -494.901836
Internal energy at 298.15 K (Hartree): -494.894016
Enthalpy at 298.15 K (Hartree): -494.893072
Free energy at 298.15 K (Hartree): -494.934717
Heat capacity at 298.15 K (cal/mol K): 28.149
Atomization energy at 0 K (kcal/mol): -1511.0554771981
Atomization energy at 298.15 K (kcal/mol): -1519.479785523
Atomization enthalpy at 298.15 K (kcal/mol): -1527.776709521
Atomization free energy at 298.15 K (kcal/mol): -1408.4075549781