Molecule SMILES: NC1(CNC11CC1)C#N
Rotational constants A, B, C (GHz): 2.19979, 1.58197, 1.33034
Dipole moment mu (Debye): 3.5237
Isotropic polarizability alpha (Bohr^3): 76.05
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1059.1992
Zero-point vibrational energy (Hartree): 0.148038
Internal energy at 0 K (Hartree): -398.091264
Internal energy at 298.15 K (Hartree): -398.082481
Enthalpy at 298.15 K (Hartree): -398.081537
Free energy at 298.15 K (Hartree): -398.124807
Heat capacity at 298.15 K (cal/mol K): 33.235
Atomization energy at 0 K (kcal/mol): -1729.786289328
Atomization energy at 298.15 K (kcal/mol): -1740.272592227
Atomization enthalpy at 298.15 K (kcal/mol): -1750.34850424
Atomization free energy at 298.15 K (kcal/mol): -1607.597109339