Molecule SMILES: CC12CNC1(C#N)C2N
Rotational constants A, B, C (GHz): 2.05449, 1.62695, 1.29858
Dipole moment mu (Debye): 3.9626
Isotropic polarizability alpha (Bohr^3): 78.17
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2287
Electronic spatial extent r2 (Bohr^2): 1078.7822
Zero-point vibrational energy (Hartree): 0.147951
Internal energy at 0 K (Hartree): -398.094072
Internal energy at 298.15 K (Hartree): -398.084925
Enthalpy at 298.15 K (Hartree): -398.08398
Free energy at 298.15 K (Hartree): -398.127797
Heat capacity at 298.15 K (cal/mol K): 33.687
Atomization energy at 0 K (kcal/mol): -1731.5483346
Atomization energy at 298.15 K (kcal/mol): -1741.8062242231
Atomization enthalpy at 298.15 K (kcal/mol): -1751.881508727
Atomization free energy at 298.15 K (kcal/mol): -1609.473361249