Molecule SMILES: O=CNC1C2C3NC3C12
Rotational constants A, B, C (GHz): 4.33332, 1.08114, 0.98615
Dipole moment mu (Debye): 5.4703
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1198.7898
Zero-point vibrational energy (Hartree): 0.137181
Internal energy at 0 K (Hartree): -417.935965
Internal energy at 298.15 K (Hartree): -417.928521
Enthalpy at 298.15 K (Hartree): -417.927577
Free energy at 298.15 K (Hartree): -417.968332
Heat capacity at 298.15 K (cal/mol K): 29.053
Atomization energy at 0 K (kcal/mol): -1644.6057076321
Atomization energy at 298.15 K (kcal/mol): -1655.0436923381
Atomization enthalpy at 298.15 K (kcal/mol): -1664.526608346
Atomization free energy at 298.15 K (kcal/mol): -1528.416141192