Molecule SMILES: CNc1coc(n1)C#N
Rotational constants A, B, C (GHz): 6.56735, 0.89584, 0.79433
Dipole moment mu (Debye): 5.842
Isotropic polarizability alpha (Bohr^3): 75.42
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): -0.0575
HOMO-LUMO gap (Hartree): 0.1645
Electronic spatial extent r2 (Bohr^2): 1359.9733
Zero-point vibrational energy (Hartree): 0.101851
Internal energy at 0 K (Hartree): -432.89845
Internal energy at 298.15 K (Hartree): -432.890342
Enthalpy at 298.15 K (Hartree): -432.889398
Free energy at 298.15 K (Hartree): -432.931475
Heat capacity at 298.15 K (cal/mol K): 28.853
Atomization energy at 0 K (kcal/mol): -1472.8031560671
Atomization energy at 298.15 K (kcal/mol): -1480.158189056
Atomization enthalpy at 298.15 K (kcal/mol): -1487.8621170491
Atomization free energy at 298.15 K (kcal/mol): -1376.774826288