Molecule SMILES: COC1OC(=O)OC1C
Rotational constants A, B, C (GHz): 2.25316, 1.5807, 1.04066
Dipole moment mu (Debye): 5.0211
Isotropic polarizability alpha (Bohr^3): 65.2
HOMO energy (Hartree): -0.2859
LUMO energy (Hartree): 0.041
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1155.5923
Zero-point vibrational energy (Hartree): 0.135273
Internal energy at 0 K (Hartree): -496.154319
Internal energy at 298.15 K (Hartree): -496.14564
Enthalpy at 298.15 K (Hartree): -496.144695
Free energy at 298.15 K (Hartree): -496.188159
Heat capacity at 298.15 K (cal/mol K): 30.944
Atomization energy at 0 K (kcal/mol): -1669.1482121311
Atomization energy at 298.15 K (kcal/mol): -1678.810595713
Atomization enthalpy at 298.15 K (kcal/mol): -1688.292884212
Atomization free energy at 298.15 K (kcal/mol): -1553.73110927