Molecule SMILES: NC12CCC1(N)C2C#N
Rotational constants A, B, C (GHz): 2.56457, 1.43134, 1.24289
Dipole moment mu (Debye): 4.2353
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1085.3779
Zero-point vibrational energy (Hartree): 0.148329
Internal energy at 0 K (Hartree): -398.106059
Internal energy at 298.15 K (Hartree): -398.097093
Enthalpy at 298.15 K (Hartree): -398.096149
Free energy at 298.15 K (Hartree): -398.139253
Heat capacity at 298.15 K (cal/mol K): 34.04
Atomization energy at 0 K (kcal/mol): -1739.070284983
Atomization energy at 298.15 K (kcal/mol): -1749.441753735
Atomization enthalpy at 298.15 K (kcal/mol): -1759.517665748
Atomization free energy at 298.15 K (kcal/mol): -1616.662104353