Molecule SMILES: C1C2OC11CCCC21
Rotational constants A, B, C (GHz): 3.97587, 2.11863, 1.82871
Dipole moment mu (Debye): 2.1589
Isotropic polarizability alpha (Bohr^3): 70.91
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3064
Electronic spatial extent r2 (Bohr^2): 791.3771
Zero-point vibrational energy (Hartree): 0.155845
Internal energy at 0 K (Hartree): -347.721475
Internal energy at 298.15 K (Hartree): -347.715131
Enthalpy at 298.15 K (Hartree): -347.714187
Free energy at 298.15 K (Hartree): -347.752027
Heat capacity at 298.15 K (cal/mol K): 26.001
Atomization energy at 0 K (kcal/mol): -1711.067695858
Atomization energy at 298.15 K (kcal/mol): -1723.085120717
Atomization enthalpy at 298.15 K (kcal/mol): -1733.161660239
Atomization free energy at 298.15 K (kcal/mol): -1590.111571054