Molecule SMILES: C1CC2OC2CCO1
Rotational constants A, B, C (GHz): 3.21273, 2.10705, 1.42868
Dipole moment mu (Debye): 1.7208
Isotropic polarizability alpha (Bohr^3): 67.0
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 882.9739
Zero-point vibrational energy (Hartree): 0.155714
Internal energy at 0 K (Hartree): -384.922021
Internal energy at 298.15 K (Hartree): -384.915116
Enthalpy at 298.15 K (Hartree): -384.914172
Free energy at 298.15 K (Hartree): -384.952945
Heat capacity at 298.15 K (cal/mol K): 27.176
Atomization energy at 0 K (kcal/mol): -1700.236263009
Atomization energy at 298.15 K (kcal/mol): -1711.90102781
Atomization enthalpy at 298.15 K (kcal/mol): -1721.977567332
Atomization free energy at 298.15 K (kcal/mol): -1579.257547881