Molecule SMILES: O=C1NCC11NC1C#N
Rotational constants A, B, C (GHz): 2.84119, 1.36198, 1.07842
Dipole moment mu (Debye): 7.8846
Isotropic polarizability alpha (Bohr^3): 68.45
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1088.9978
Zero-point vibrational energy (Hartree): 0.10124
Internal energy at 0 K (Hartree): -432.856946
Internal energy at 298.15 K (Hartree): -432.848885
Enthalpy at 298.15 K (Hartree): -432.847941
Free energy at 298.15 K (Hartree): -432.890137
Heat capacity at 298.15 K (cal/mol K): 28.787
Atomization energy at 0 K (kcal/mol): -1446.759022531
Atomization energy at 298.15 K (kcal/mol): -1454.143548443
Atomization enthalpy at 298.15 K (kcal/mol): -1461.847476436
Atomization free energy at 298.15 K (kcal/mol): -1350.834859246