Molecule SMILES: OC1C2C(=N)NC12C#N
Rotational constants A, B, C (GHz): 2.90553, 1.37772, 1.10135
Dipole moment mu (Debye): 3.4781
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2421
Electronic spatial extent r2 (Bohr^2): 1069.0884
Zero-point vibrational energy (Hartree): 0.101022
Internal energy at 0 K (Hartree): -432.834744
Internal energy at 298.15 K (Hartree): -432.826799
Enthalpy at 298.15 K (Hartree): -432.825855
Free energy at 298.15 K (Hartree): -432.867335
Heat capacity at 298.15 K (cal/mol K): 29.473
Atomization energy at 0 K (kcal/mol): -1432.827067713
Atomization energy at 298.15 K (kcal/mol): -1440.284384669
Atomization enthalpy at 298.15 K (kcal/mol): -1447.988312662
Atomization free energy at 298.15 K (kcal/mol): -1336.5263990281