Molecule SMILES: N=C1OC23CCC12NC3
Rotational constants A, B, C (GHz): 2.61292, 1.79752, 1.60877
Dipole moment mu (Debye): 3.5901
Isotropic polarizability alpha (Bohr^3): 72.48
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 923.881
Zero-point vibrational energy (Hartree): 0.137083
Internal energy at 0 K (Hartree): -417.923672
Internal energy at 298.15 K (Hartree): -417.916459
Enthalpy at 298.15 K (Hartree): -417.915514
Free energy at 298.15 K (Hartree): -417.955071
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1636.8917394951
Atomization energy at 298.15 K (kcal/mol): -1647.47467878
Atomization enthalpy at 298.15 K (kcal/mol): -1656.956967279
Atomization free energy at 298.15 K (kcal/mol): -1520.094744343