Molecule SMILES: C1C2OCOC3CCC123
Rotational constants A, B, C (GHz): 2.47245, 2.00224, 1.36386
Dipole moment mu (Debye): 1.8715
Isotropic polarizability alpha (Bohr^3): 74.51
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3297
Electronic spatial extent r2 (Bohr^2): 978.4568
Zero-point vibrational energy (Hartree): 0.161459
Internal energy at 0 K (Hartree): -422.996682
Internal energy at 298.15 K (Hartree): -422.989567
Enthalpy at 298.15 K (Hartree): -422.988623
Free energy at 298.15 K (Hartree): -423.027968
Heat capacity at 298.15 K (cal/mol K): 29.106
Atomization energy at 0 K (kcal/mol): -1843.2386615101
Atomization energy at 298.15 K (kcal/mol): -1855.6608296741
Atomization enthalpy at 298.15 K (kcal/mol): -1866.329737692
Atomization free energy at 298.15 K (kcal/mol): -1713.359986235