Molecule SMILES: COC12CN3C1C(O)C23
Rotational constants A, B, C (GHz): 2.39285, 1.81859, 1.22964
Dipole moment mu (Debye): 2.8372
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3108
Electronic spatial extent r2 (Bohr^2): 1038.6639
Zero-point vibrational energy (Hartree): 0.147175
Internal energy at 0 K (Hartree): -438.970865
Internal energy at 298.15 K (Hartree): -438.962869
Enthalpy at 298.15 K (Hartree): -438.961925
Free energy at 298.15 K (Hartree): -439.003451
Heat capacity at 298.15 K (cal/mol K): 30.739
Atomization energy at 0 K (kcal/mol): -1678.434090313
Atomization energy at 298.15 K (kcal/mol): -1689.414242795
Atomization enthalpy at 298.15 K (kcal/mol): -1699.490154808
Atomization free energy at 298.15 K (kcal/mol): -1555.748550705