Molecule SMILES: OC1CC2CCOC12
Rotational constants A, B, C (GHz): 3.22185, 2.17687, 1.7334
Dipole moment mu (Debye): 2.5283
Isotropic polarizability alpha (Bohr^3): 66.54
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 821.1317
Zero-point vibrational energy (Hartree): 0.155718
Internal energy at 0 K (Hartree): -384.928602
Internal energy at 298.15 K (Hartree): -384.921581
Enthalpy at 298.15 K (Hartree): -384.920637
Free energy at 298.15 K (Hartree): -384.959822
Heat capacity at 298.15 K (cal/mol K): 27.478
Atomization energy at 0 K (kcal/mol): -1704.3658997381
Atomization energy at 298.15 K (kcal/mol): -1715.9578734951
Atomization enthalpy at 298.15 K (kcal/mol): -1726.034413017
Atomization free energy at 298.15 K (kcal/mol): -1583.572927274