Molecule SMILES: CCCCOC1CCC1
Rotational constants A, B, C (GHz): 6.37709, 0.52217, 0.50387
Dipole moment mu (Debye): 0.9257
Isotropic polarizability alpha (Bohr^3): 91.29
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0886
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 2310.6842
Zero-point vibrational energy (Hartree): 0.228123
Internal energy at 0 K (Hartree): -389.483235
Internal energy at 298.15 K (Hartree): -389.472638
Enthalpy at 298.15 K (Hartree): -389.471694
Free energy at 298.15 K (Hartree): -389.520198
Heat capacity at 298.15 K (cal/mol K): 38.201
Atomization energy at 0 K (kcal/mol): -2284.203041008
Atomization energy at 298.15 K (kcal/mol): -2299.7721668071
Atomization enthalpy at 298.15 K (kcal/mol): -2313.999050855
Atomization free energy at 298.15 K (kcal/mol): -2118.029872682