Molecule SMILES: CCOCCCC1CC1
Rotational constants A, B, C (GHz): 7.02342, 0.44904, 0.43797
Dipole moment mu (Debye): 0.8386
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.3391
Electronic spatial extent r2 (Bohr^2): 2592.3805
Zero-point vibrational energy (Hartree): 0.227379
Internal energy at 0 K (Hartree): -389.477376
Internal energy at 298.15 K (Hartree): -389.466314
Enthalpy at 298.15 K (Hartree): -389.46537
Free energy at 298.15 K (Hartree): -389.515174
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2280.526465777
Atomization energy at 298.15 K (kcal/mol): -2295.803799891
Atomization enthalpy at 298.15 K (kcal/mol): -2310.030683939
Atomization free energy at 298.15 K (kcal/mol): -2114.877267466