Molecule SMILES: COC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.64728, 1.36906, 1.30621
Dipole moment mu (Debye): 3.1877
Isotropic polarizability alpha (Bohr^3): 58.92
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): -0.0208
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 938.5431
Zero-point vibrational energy (Hartree): 0.105044
Internal energy at 0 K (Hartree): -419.589938
Internal energy at 298.15 K (Hartree): -419.582678
Enthalpy at 298.15 K (Hartree): -419.581733
Free energy at 298.15 K (Hartree): -419.621804
Heat capacity at 298.15 K (cal/mol K): 26.031
Atomization energy at 0 K (kcal/mol): -1355.8605788271
Atomization energy at 298.15 K (kcal/mol): -1363.747739448
Atomization enthalpy at 298.15 K (kcal/mol): -1371.451667441
Atomization free energy at 298.15 K (kcal/mol): -1261.9588770491