Molecule SMILES: C1CC2OCCOCC12
Rotational constants A, B, C (GHz): 2.84851, 1.52167, 1.10529
Dipole moment mu (Debye): 0.5776
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.08
HOMO-LUMO gap (Hartree): 0.3172
Electronic spatial extent r2 (Bohr^2): 1136.8394
Zero-point vibrational energy (Hartree): 0.184974
Internal energy at 0 K (Hartree): -424.211088
Internal energy at 298.15 K (Hartree): -424.20326
Enthalpy at 298.15 K (Hartree): -424.202316
Free energy at 298.15 K (Hartree): -424.243499
Heat capacity at 298.15 K (cal/mol K): 31.074
Atomization energy at 0 K (kcal/mol): -1977.4377362501
Atomization energy at 298.15 K (kcal/mol): -1991.189595985
Atomization enthalpy at 298.15 K (kcal/mol): -2003.044496013
Atomization free energy at 298.15 K (kcal/mol): -1834.894046828