Molecule SMILES: NC12C3NC(C13)C2C#N
Rotational constants A, B, C (GHz): 2.61601, 1.71581, 1.2926
Dipole moment mu (Debye): 6.6072
Isotropic polarizability alpha (Bohr^3): 72.45
HOMO energy (Hartree): -0.2223
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 985.9945
Zero-point vibrational energy (Hartree): 0.125805
Internal energy at 0 K (Hartree): -396.855907
Internal energy at 298.15 K (Hartree): -396.848269
Enthalpy at 298.15 K (Hartree): -396.847325
Free energy at 298.15 K (Hartree): -396.888006
Heat capacity at 298.15 K (cal/mol K): 29.549
Atomization energy at 0 K (kcal/mol): -1582.440273529
Atomization energy at 298.15 K (kcal/mol): -1591.8679687451
Atomization enthalpy at 298.15 K (kcal/mol): -1600.757888748
Atomization free energy at 298.15 K (kcal/mol): -1472.715932316