Molecule SMILES: OCC12CN3C1C(O)C23
Rotational constants A, B, C (GHz): 2.40414, 1.66801, 1.17079
Dipole moment mu (Debye): 2.1761
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2297
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1069.1827
Zero-point vibrational energy (Hartree): 0.147048
Internal energy at 0 K (Hartree): -438.96784
Internal energy at 298.15 K (Hartree): -438.959581
Enthalpy at 298.15 K (Hartree): -438.958637
Free energy at 298.15 K (Hartree): -439.000737
Heat capacity at 298.15 K (cal/mol K): 31.485
Atomization energy at 0 K (kcal/mol): -1676.5358755881
Atomization energy at 298.15 K (kcal/mol): -1687.3509932031
Atomization enthalpy at 298.15 K (kcal/mol): -1697.426905216
Atomization free energy at 298.15 K (kcal/mol): -1554.045491279