Molecule SMILES: OCC1CN2CC(C2)O1
Rotational constants A, B, C (GHz): 3.61186, 1.20964, 1.08296
Dipole moment mu (Debye): 1.6484
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1167.0872
Zero-point vibrational energy (Hartree): 0.173263
Internal energy at 0 K (Hartree): -440.236537
Internal energy at 298.15 K (Hartree): -440.228731
Enthalpy at 298.15 K (Hartree): -440.227787
Free energy at 298.15 K (Hartree): -440.269027
Heat capacity at 298.15 K (cal/mol K): 31.002
Atomization energy at 0 K (kcal/mol): -1844.803041447
Atomization energy at 298.15 K (kcal/mol): -1857.6795261271
Atomization enthalpy at 298.15 K (kcal/mol): -1868.94143015
Atomization free energy at 298.15 K (kcal/mol): -1708.686299203