Molecule SMILES: NC1(CC#N)CC2NC12
Rotational constants A, B, C (GHz): 3.86453, 1.08618, 1.02522
Dipole moment mu (Debye): 5.7908
Isotropic polarizability alpha (Bohr^3): 75.8
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1193.572
Zero-point vibrational energy (Hartree): 0.148589
Internal energy at 0 K (Hartree): -398.090442
Internal energy at 298.15 K (Hartree): -398.082025
Enthalpy at 298.15 K (Hartree): -398.081081
Free energy at 298.15 K (Hartree): -398.123503
Heat capacity at 298.15 K (cal/mol K): 32.305
Atomization energy at 0 K (kcal/mol): -1729.27047693
Atomization energy at 298.15 K (kcal/mol): -1739.986448123
Atomization enthalpy at 298.15 K (kcal/mol): -1750.062360136
Atomization free energy at 298.15 K (kcal/mol): -1606.778837603