Molecule SMILES: OCC1OC2CCC12
Rotational constants A, B, C (GHz): 4.16498, 1.52303, 1.39549
Dipole moment mu (Debye): 2.619
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.3066
Electronic spatial extent r2 (Bohr^2): 949.2332
Zero-point vibrational energy (Hartree): 0.154714
Internal energy at 0 K (Hartree): -384.898742
Internal energy at 298.15 K (Hartree): -384.891318
Enthalpy at 298.15 K (Hartree): -384.890374
Free energy at 298.15 K (Hartree): -384.930858
Heat capacity at 298.15 K (cal/mol K): 28.168
Atomization energy at 0 K (kcal/mol): -1685.6284809981
Atomization energy at 298.15 K (kcal/mol): -1696.9675686281
Atomization enthalpy at 298.15 K (kcal/mol): -1707.04410815
Atomization free energy at 298.15 K (kcal/mol): -1565.397756598