Molecule SMILES: OCC1CN2CC2CO1
Rotational constants A, B, C (GHz): 3.6213, 1.15238, 0.97414
Dipole moment mu (Debye): 1.5494
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2252
LUMO energy (Hartree): 0.0779
HOMO-LUMO gap (Hartree): 0.3031
Electronic spatial extent r2 (Bohr^2): 1236.9235
Zero-point vibrational energy (Hartree): 0.172781
Internal energy at 0 K (Hartree): -440.24874
Internal energy at 298.15 K (Hartree): -440.240549
Enthalpy at 298.15 K (Hartree): -440.239605
Free energy at 298.15 K (Hartree): -440.281674
Heat capacity at 298.15 K (cal/mol K): 31.782
Atomization energy at 0 K (kcal/mol): -1852.460533774
Atomization energy at 298.15 K (kcal/mol): -1865.095427489
Atomization enthalpy at 298.15 K (kcal/mol): -1876.357331512
Atomization free energy at 298.15 K (kcal/mol): -1716.622405526