Molecule SMILES: OC1COC1C1CCO1
Rotational constants A, B, C (GHz): 2.84483, 1.43332, 1.22491
Dipole moment mu (Debye): 1.8211
Isotropic polarizability alpha (Bohr^3): 70.55
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.3103
Electronic spatial extent r2 (Bohr^2): 1083.3632
Zero-point vibrational energy (Hartree): 0.160038
Internal energy at 0 K (Hartree): -460.119855
Internal energy at 298.15 K (Hartree): -460.111608
Enthalpy at 298.15 K (Hartree): -460.110664
Free energy at 298.15 K (Hartree): -460.153413
Heat capacity at 298.15 K (cal/mol K): 30.618
Atomization energy at 0 K (kcal/mol): -1783.8549748041
Atomization energy at 298.15 K (kcal/mol): -1795.566175271
Atomization enthalpy at 298.15 K (kcal/mol): -1806.235083289
Atomization free energy at 298.15 K (kcal/mol): -1655.145976305