Molecule SMILES: CCOCCC1CCC1
Rotational constants A, B, C (GHz): 6.22722, 0.51975, 0.50045
Dipole moment mu (Debye): 0.9127
Isotropic polarizability alpha (Bohr^3): 91.43
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0881
HOMO-LUMO gap (Hartree): 0.3358
Electronic spatial extent r2 (Bohr^2): 2307.9047
Zero-point vibrational energy (Hartree): 0.22813
Internal energy at 0 K (Hartree): -389.479819
Internal energy at 298.15 K (Hartree): -389.469184
Enthalpy at 298.15 K (Hartree): -389.46824
Free energy at 298.15 K (Hartree): -389.516867
Heat capacity at 298.15 K (cal/mol K): 38.094
Atomization energy at 0 K (kcal/mol): -2282.0594702641
Atomization energy at 298.15 K (kcal/mol): -2297.604750721
Atomization enthalpy at 298.15 K (kcal/mol): -2311.831634769
Atomization free energy at 298.15 K (kcal/mol): -2115.939640203