Molecule SMILES: OC1CCOCCC1O
Rotational constants A, B, C (GHz): 2.34707, 1.4195, 1.03437
Dipole moment mu (Debye): 2.2625
Isotropic polarizability alpha (Bohr^3): 74.27
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.06
HOMO-LUMO gap (Hartree): 0.3069
Electronic spatial extent r2 (Bohr^2): 1203.0638
Zero-point vibrational energy (Hartree): 0.183701
Internal energy at 0 K (Hartree): -461.35819
Internal energy at 298.15 K (Hartree): -461.349259
Enthalpy at 298.15 K (Hartree): -461.348315
Free energy at 298.15 K (Hartree): -461.391652
Heat capacity at 298.15 K (cal/mol K): 34.695
Atomization energy at 0 K (kcal/mol): -1933.0697124051
Atomization energy at 298.15 K (kcal/mol): -1946.1288022041
Atomization enthalpy at 298.15 K (kcal/mol): -1957.9837022321
Atomization free energy at 298.15 K (kcal/mol): -1790.9295112701