Molecule SMILES: NC12CNC1C2C#N
Rotational constants A, B, C (GHz): 3.31343, 1.86303, 1.52647
Dipole moment mu (Debye): 5.6511
Isotropic polarizability alpha (Bohr^3): 65.99
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2671
Electronic spatial extent r2 (Bohr^2): 856.5383
Zero-point vibrational energy (Hartree): 0.120401
Internal energy at 0 K (Hartree): -358.797387
Internal energy at 298.15 K (Hartree): -358.790115
Enthalpy at 298.15 K (Hartree): -358.789171
Free energy at 298.15 K (Hartree): -358.828695
Heat capacity at 298.15 K (cal/mol K): 27.612
Atomization energy at 0 K (kcal/mol): -1449.566497797
Atomization energy at 298.15 K (kcal/mol): -1458.334681054
Atomization enthalpy at 298.15 K (kcal/mol): -1466.632232561
Atomization free energy at 298.15 K (kcal/mol): -1348.47291537