Molecule SMILES: C1OC11C2NC2C11CO1
Rotational constants A, B, C (GHz): 2.207, 2.06613, 1.32119
Dipole moment mu (Debye): 2.544
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0489
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 970.59
Zero-point vibrational energy (Hartree): 0.123412
Internal energy at 0 K (Hartree): -437.772249
Internal energy at 298.15 K (Hartree): -437.764898
Enthalpy at 298.15 K (Hartree): -437.763954
Free energy at 298.15 K (Hartree): -437.804057
Heat capacity at 298.15 K (cal/mol K): 28.587
Atomization energy at 0 K (kcal/mol): -1554.143382683
Atomization energy at 298.15 K (kcal/mol): -1563.7511729821
Atomization enthalpy at 298.15 K (kcal/mol): -1572.641092985
Atomization free energy at 298.15 K (kcal/mol): -1444.340602845