Molecule SMILES: CC1OC2CCOC12
Rotational constants A, B, C (GHz): 3.39725, 2.12198, 1.73075
Dipole moment mu (Debye): 0.7767
Isotropic polarizability alpha (Bohr^3): 66.81
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 829.1056
Zero-point vibrational energy (Hartree): 0.155259
Internal energy at 0 K (Hartree): -384.935462
Internal energy at 298.15 K (Hartree): -384.928378
Enthalpy at 298.15 K (Hartree): -384.927434
Free energy at 298.15 K (Hartree): -384.966647
Heat capacity at 298.15 K (cal/mol K): 27.236
Atomization energy at 0 K (kcal/mol): -1708.670611478
Atomization energy at 298.15 K (kcal/mol): -1720.223052168
Atomization enthalpy at 298.15 K (kcal/mol): -1730.29959169
Atomization free energy at 298.15 K (kcal/mol): -1587.855676199