Molecule SMILES: C1OC1C1C2COCC12
Rotational constants A, B, C (GHz): 3.30976, 1.1626, 1.14922
Dipole moment mu (Debye): 2.4049
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3303
Electronic spatial extent r2 (Bohr^2): 1163.1278
Zero-point vibrational energy (Hartree): 0.160753
Internal energy at 0 K (Hartree): -422.987429
Internal energy at 298.15 K (Hartree): -422.979696
Enthalpy at 298.15 K (Hartree): -422.978752
Free energy at 298.15 K (Hartree): -423.020206
Heat capacity at 298.15 K (cal/mol K): 29.56
Atomization energy at 0 K (kcal/mol): -1837.4323207331
Atomization energy at 298.15 K (kcal/mol): -1849.4666883351
Atomization enthalpy at 298.15 K (kcal/mol): -1860.135596353
Atomization free energy at 298.15 K (kcal/mol): -1708.489261377