Molecule SMILES: C1CCCOCCC1
Rotational constants A, B, C (GHz): 2.41185, 2.23299, 1.37594
Dipole moment mu (Debye): 1.1173
Isotropic polarizability alpha (Bohr^3): 77.69
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 991.0755
Zero-point vibrational energy (Hartree): 0.203465
Internal energy at 0 K (Hartree): -350.211153
Internal energy at 298.15 K (Hartree): -350.203384
Enthalpy at 298.15 K (Hartree): -350.20244
Free energy at 298.15 K (Hartree): -350.242751
Heat capacity at 298.15 K (cal/mol K): 30.96
Atomization energy at 0 K (kcal/mol): -2017.6598081321
Atomization energy at 298.15 K (kcal/mol): -2032.3372436421
Atomization enthalpy at 298.15 K (kcal/mol): -2044.785767184
Atomization free energy at 298.15 K (kcal/mol): -1870.618134198