Molecule SMILES: OCC1C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.62572, 1.41659, 1.17961
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 1135.1607
Zero-point vibrational energy (Hartree): 0.183883
Internal energy at 0 K (Hartree): -424.188863
Internal energy at 298.15 K (Hartree): -424.180375
Enthalpy at 298.15 K (Hartree): -424.179431
Free energy at 298.15 K (Hartree): -424.221823
Heat capacity at 298.15 K (cal/mol K): 33.54
Atomization energy at 0 K (kcal/mol): -1963.4913487251
Atomization energy at 298.15 K (kcal/mol): -1976.82905252
Atomization enthalpy at 298.15 K (kcal/mol): -1988.683952548
Atomization free energy at 298.15 K (kcal/mol): -1821.292161744