Molecule SMILES: c1nc(on1)C#N
Rotational constants A, B, C (GHz): 10.19976, 2.09928, 1.74096
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 47.78
HOMO energy (Hartree): -0.3231
LUMO energy (Hartree): -0.097
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 622.6547
Zero-point vibrational energy (Hartree): 0.044962
Internal energy at 0 K (Hartree): -354.290746
Internal energy at 298.15 K (Hartree): -354.285702
Enthalpy at 298.15 K (Hartree): -354.284758
Free energy at 298.15 K (Hartree): -354.319736
Heat capacity at 298.15 K (cal/mol K): 17.126
Atomization energy at 0 K (kcal/mol): -899.844768455
Atomization energy at 298.15 K (kcal/mol): -903.789917538
Atomization enthalpy at 298.15 K (kcal/mol): -907.937124519
Atomization free energy at 298.15 K (kcal/mol): -846.280600215