Molecule SMILES: CC1(C)OCCC2OC12
Rotational constants A, B, C (GHz): 2.39472, 1.67477, 1.32707
Dipole moment mu (Debye): 2.2402
Isotropic polarizability alpha (Bohr^3): 77.72
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3314
Electronic spatial extent r2 (Bohr^2): 1074.5331
Zero-point vibrational energy (Hartree): 0.182297
Internal energy at 0 K (Hartree): -424.222654
Internal energy at 298.15 K (Hartree): -424.214014
Enthalpy at 298.15 K (Hartree): -424.21307
Free energy at 298.15 K (Hartree): -424.25532
Heat capacity at 298.15 K (cal/mol K): 34.115
Atomization energy at 0 K (kcal/mol): -1984.695505344
Atomization energy at 298.15 K (kcal/mol): -1997.9378277711
Atomization enthalpy at 298.15 K (kcal/mol): -2009.792727799
Atomization free energy at 298.15 K (kcal/mol): -1842.311830717