Molecule SMILES: CCCC1CCCOC1
Rotational constants A, B, C (GHz): 3.86354, 0.77778, 0.6835
Dipole moment mu (Debye): 1.2834
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0865
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1753.1486
Zero-point vibrational energy (Hartree): 0.230514
Internal energy at 0 K (Hartree): -389.51257
Internal energy at 298.15 K (Hartree): -389.50288
Enthalpy at 298.15 K (Hartree): -389.501936
Free energy at 298.15 K (Hartree): -389.547485
Heat capacity at 298.15 K (cal/mol K): 36.807
Atomization energy at 0 K (kcal/mol): -2302.611017523
Atomization energy at 298.15 K (kcal/mol): -2318.7492939851
Atomization enthalpy at 298.15 K (kcal/mol): -2332.976178033
Atomization free energy at 298.15 K (kcal/mol): -2135.1527107651