Molecule SMILES: CN1C2C1C1OCC2O1
Rotational constants A, B, C (GHz): 3.43706, 1.51859, 1.48777
Dipole moment mu (Debye): 2.5032
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 967.941
Zero-point vibrational energy (Hartree): 0.149603
Internal energy at 0 K (Hartree): -439.039112
Internal energy at 298.15 K (Hartree): -439.032322
Enthalpy at 298.15 K (Hartree): -439.031377
Free energy at 298.15 K (Hartree): -439.069978
Heat capacity at 298.15 K (cal/mol K): 27.957
Atomization energy at 0 K (kcal/mol): -1721.259697036
Atomization energy at 298.15 K (kcal/mol): -1732.9966253721
Atomization enthalpy at 298.15 K (kcal/mol): -1743.071909876
Atomization free energy at 298.15 K (kcal/mol): -1597.494841948