Molecule SMILES: OCC1OC11CCC1
Rotational constants A, B, C (GHz): 5.22165, 1.18918, 1.10895
Dipole moment mu (Debye): 2.2008
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1111.2739
Zero-point vibrational energy (Hartree): 0.153228
Internal energy at 0 K (Hartree): -384.905397
Internal energy at 298.15 K (Hartree): -384.897353
Enthalpy at 298.15 K (Hartree): -384.896408
Free energy at 298.15 K (Hartree): -384.938241
Heat capacity at 298.15 K (cal/mol K): 29.836
Atomization energy at 0 K (kcal/mol): -1689.804553393
Atomization energy at 298.15 K (kcal/mol): -1700.7545854431
Atomization enthalpy at 298.15 K (kcal/mol): -1710.830497456
Atomization free energy at 298.15 K (kcal/mol): -1570.030655545