Molecule SMILES: OCC1CCCCOC1
Rotational constants A, B, C (GHz): 2.72721, 1.10229, 0.85921
Dipole moment mu (Debye): 2.4563
Isotropic polarizability alpha (Bohr^3): 81.88
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1407.7233
Zero-point vibrational energy (Hartree): 0.207431
Internal energy at 0 K (Hartree): -425.42378
Internal energy at 298.15 K (Hartree): -425.414383
Enthalpy at 298.15 K (Hartree): -425.413439
Free energy at 298.15 K (Hartree): -425.458099
Heat capacity at 298.15 K (cal/mol K): 35.542
Atomization energy at 0 K (kcal/mol): -2110.5612605641
Atomization energy at 298.15 K (kcal/mol): -2125.1056641661
Atomization enthalpy at 298.15 K (kcal/mol): -2138.146556204
Atomization free energy at 298.15 K (kcal/mol): -1955.843896542