Molecule SMILES: OC1CC23OCC2CC13
Rotational constants A, B, C (GHz): 3.3063, 1.52476, 1.26712
Dipole moment mu (Debye): 1.4196
Isotropic polarizability alpha (Bohr^3): 74.69
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0639
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1026.7969
Zero-point vibrational energy (Hartree): 0.159896
Internal energy at 0 K (Hartree): -422.968296
Internal energy at 298.15 K (Hartree): -422.96066
Enthalpy at 298.15 K (Hartree): -422.959716
Free energy at 298.15 K (Hartree): -423.000323
Heat capacity at 298.15 K (cal/mol K): 30.483
Atomization energy at 0 K (kcal/mol): -1825.4261910361
Atomization energy at 298.15 K (kcal/mol): -1837.5214270111
Atomization enthalpy at 298.15 K (kcal/mol): -1848.190335029
Atomization free energy at 298.15 K (kcal/mol): -1696.01249993