Molecule SMILES: OC1C2C3NC3(C#N)C12
Rotational constants A, B, C (GHz): 2.58369, 1.74699, 1.24738
Dipole moment mu (Debye): 6.3772
Isotropic polarizability alpha (Bohr^3): 69.76
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): 0.0142
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 981.2714
Zero-point vibrational energy (Hartree): 0.113488
Internal energy at 0 K (Hartree): -416.746403
Internal energy at 298.15 K (Hartree): -416.738983
Enthalpy at 298.15 K (Hartree): -416.738039
Free energy at 298.15 K (Hartree): -416.778259
Heat capacity at 298.15 K (cal/mol K): 28.544
Atomization energy at 0 K (kcal/mol): -1525.996466488
Atomization energy at 298.15 K (kcal/mol): -1534.6724059221
Atomization enthalpy at 298.15 K (kcal/mol): -1542.96932992
Atomization free energy at 298.15 K (kcal/mol): -1422.857204721