Molecule SMILES: OCCCC1CCOC1
Rotational constants A, B, C (GHz): 5.01133, 0.60293, 0.55842
Dipole moment mu (Debye): 2.8338
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1986.679
Zero-point vibrational energy (Hartree): 0.206063
Internal energy at 0 K (Hartree): -425.427557
Internal energy at 298.15 K (Hartree): -425.417347
Enthalpy at 298.15 K (Hartree): -425.416402
Free energy at 298.15 K (Hartree): -425.464459
Heat capacity at 298.15 K (cal/mol K): 35.986
Atomization energy at 0 K (kcal/mol): -2112.9313620571
Atomization energy at 298.15 K (kcal/mol): -2126.9656008421
Atomization enthalpy at 298.15 K (kcal/mol): -2140.005865371
Atomization free energy at 298.15 K (kcal/mol): -1959.834853782