Molecule SMILES: CNC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.69749, 1.66763, 1.16161
Dipole moment mu (Debye): 2.7131
Isotropic polarizability alpha (Bohr^3): 68.9
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1045.8515
Zero-point vibrational energy (Hartree): 0.14322
Internal energy at 0 K (Hartree): -360.011536
Internal energy at 298.15 K (Hartree): -360.003051
Enthalpy at 298.15 K (Hartree): -360.002107
Free energy at 298.15 K (Hartree): -360.044922
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1583.604302724
Atomization energy at 298.15 K (kcal/mol): -1593.3884230521
Atomization enthalpy at 298.15 K (kcal/mol): -1602.871966569
Atomization free energy at 298.15 K (kcal/mol): -1470.443722227