Molecule SMILES: NC12CN(C1)C2C#N
Rotational constants A, B, C (GHz): 3.54112, 1.88554, 1.52968
Dipole moment mu (Debye): 4.4353
Isotropic polarizability alpha (Bohr^3): 66.27
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 843.434
Zero-point vibrational energy (Hartree): 0.120429
Internal energy at 0 K (Hartree): -358.769334
Internal energy at 298.15 K (Hartree): -358.762347
Enthalpy at 298.15 K (Hartree): -358.761403
Free energy at 298.15 K (Hartree): -358.800367
Heat capacity at 298.15 K (cal/mol K): 26.774
Atomization energy at 0 K (kcal/mol): -1431.96298782
Atomization energy at 298.15 K (kcal/mol): -1440.910011142
Atomization enthalpy at 298.15 K (kcal/mol): -1449.207562649
Atomization free energy at 298.15 K (kcal/mol): -1330.696840418