Molecule SMILES: C1OC2C3OC1C23
Rotational constants A, B, C (GHz): 4.75686, 3.8272, 3.02601
Dipole moment mu (Debye): 2.1074
Isotropic polarizability alpha (Bohr^3): 51.73
HOMO energy (Hartree): -0.2181
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2921
Electronic spatial extent r2 (Bohr^2): 507.0227
Zero-point vibrational energy (Hartree): 0.10356
Internal energy at 0 K (Hartree): -344.39515
Internal energy at 298.15 K (Hartree): -344.390394
Enthalpy at 298.15 K (Hartree): -344.38945
Free energy at 298.15 K (Hartree): -344.423409
Heat capacity at 298.15 K (cal/mol K): 19.179
Atomization energy at 0 K (kcal/mol): -1274.153259446
Atomization energy at 298.15 K (kcal/mol): -1282.723149859
Atomization enthalpy at 298.15 K (kcal/mol): -1289.835336865
Atomization free energy at 298.15 K (kcal/mol): -1187.371274782