Molecule SMILES: CNC1(C#N)C2CNC12
Rotational constants A, B, C (GHz): 2.50802, 1.52057, 1.14087
Dipole moment mu (Debye): 3.5223
Isotropic polarizability alpha (Bohr^3): 77.32
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1109.5624
Zero-point vibrational energy (Hartree): 0.148564
Internal energy at 0 K (Hartree): -398.074268
Internal energy at 298.15 K (Hartree): -398.06568
Enthalpy at 298.15 K (Hartree): -398.064736
Free energy at 298.15 K (Hartree): -398.107499
Heat capacity at 298.15 K (cal/mol K): 32.156
Atomization energy at 0 K (kcal/mol): -1719.121146364
Atomization energy at 298.15 K (kcal/mol): -1729.729813518
Atomization enthalpy at 298.15 K (kcal/mol): -1739.805725531
Atomization free energy at 298.15 K (kcal/mol): -1596.736183567