Molecule SMILES: O=C1CC23CNC2C1O3
Rotational constants A, B, C (GHz): 3.39679, 1.52074, 1.41175
Dipole moment mu (Debye): 2.4201
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2105
Electronic spatial extent r2 (Bohr^2): 943.9428
Zero-point vibrational energy (Hartree): 0.124725
Internal energy at 0 K (Hartree): -437.75477
Internal energy at 298.15 K (Hartree): -437.748043
Enthalpy at 298.15 K (Hartree): -437.747099
Free energy at 298.15 K (Hartree): -437.785703
Heat capacity at 298.15 K (cal/mol K): 27.632
Atomization energy at 0 K (kcal/mol): -1543.1751528721
Atomization energy at 298.15 K (kcal/mol): -1553.1745087871
Atomization enthalpy at 298.15 K (kcal/mol): -1562.06442879
Atomization free energy at 298.15 K (kcal/mol): -1432.8233026591