Molecule SMILES: O=C1COC(C1)C1CC1
Rotational constants A, B, C (GHz): 3.344, 1.12738, 1.0938
Dipole moment mu (Debye): 1.9419
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2213
Electronic spatial extent r2 (Bohr^2): 1194.4535
Zero-point vibrational energy (Hartree): 0.159135
Internal energy at 0 K (Hartree): -423.032568
Internal energy at 298.15 K (Hartree): -423.024174
Enthalpy at 298.15 K (Hartree): -423.023229
Free energy at 298.15 K (Hartree): -423.066741
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1865.7574494841
Atomization energy at 298.15 K (kcal/mol): -1877.377033637
Atomization enthalpy at 298.15 K (kcal/mol): -1888.045314146
Atomization free energy at 298.15 K (kcal/mol): -1737.690392692