Molecule SMILES: C1OC1C12C3CC1OC23
Rotational constants A, B, C (GHz): 3.63615, 1.29771, 1.23418
Dipole moment mu (Debye): 1.0515
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2336
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3082
Electronic spatial extent r2 (Bohr^2): 1056.9231
Zero-point vibrational energy (Hartree): 0.136268
Internal energy at 0 K (Hartree): -421.725601
Internal energy at 298.15 K (Hartree): -421.718477
Enthalpy at 298.15 K (Hartree): -421.717533
Free energy at 298.15 K (Hartree): -421.757788
Heat capacity at 298.15 K (cal/mol K): 27.608
Atomization energy at 0 K (kcal/mol): -1673.4755141951
Atomization energy at 298.15 K (kcal/mol): -1684.1149292901
Atomization enthalpy at 298.15 K (kcal/mol): -1693.597845298
Atomization free energy at 298.15 K (kcal/mol): -1557.5331863011