Molecule SMILES: NC1CC2CN2C1C#N
Rotational constants A, B, C (GHz): 2.54956, 1.6345, 1.23928
Dipole moment mu (Debye): 3.5859
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1038.5168
Zero-point vibrational energy (Hartree): 0.150029
Internal energy at 0 K (Hartree): -398.112401
Internal energy at 298.15 K (Hartree): -398.104289
Enthalpy at 298.15 K (Hartree): -398.103345
Free energy at 298.15 K (Hartree): -398.145023
Heat capacity at 298.15 K (cal/mol K): 31.131
Atomization energy at 0 K (kcal/mol): -1743.049947061
Atomization energy at 298.15 K (kcal/mol): -1753.957308499
Atomization enthalpy at 298.15 K (kcal/mol): -1764.033220512
Atomization free energy at 298.15 K (kcal/mol): -1620.282831283