Molecule SMILES: N=C1OC2CNC1C2
Rotational constants A, B, C (GHz): 3.71449, 2.19158, 1.99094
Dipole moment mu (Debye): 3.9362
Isotropic polarizability alpha (Bohr^3): 64.85
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 745.4609
Zero-point vibrational energy (Hartree): 0.134757
Internal energy at 0 K (Hartree): -379.929013
Internal energy at 298.15 K (Hartree): -379.923072
Enthalpy at 298.15 K (Hartree): -379.922127
Free energy at 298.15 K (Hartree): -379.958867
Heat capacity at 298.15 K (cal/mol K): 24.277
Atomization energy at 0 K (kcal/mol): -1544.091316012
Atomization energy at 298.15 K (kcal/mol): -1554.583266492
Atomization enthalpy at 298.15 K (kcal/mol): -1563.473186495
Atomization free energy at 298.15 K (kcal/mol): -1435.45193786