Molecule SMILES: CN1CC2C1C2(N)C#N
Rotational constants A, B, C (GHz): 3.72791, 1.10135, 1.05363
Dipole moment mu (Debye): 4.5942
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1204.1929
Zero-point vibrational energy (Hartree): 0.147718
Internal energy at 0 K (Hartree): -398.076954
Internal energy at 298.15 K (Hartree): -398.068208
Enthalpy at 298.15 K (Hartree): -398.067264
Free energy at 298.15 K (Hartree): -398.110042
Heat capacity at 298.15 K (cal/mol K): 32.904
Atomization energy at 0 K (kcal/mol): -1720.806635538
Atomization energy at 298.15 K (kcal/mol): -1731.3161562701
Atomization enthalpy at 298.15 K (kcal/mol): -1741.392068283
Atomization free energy at 298.15 K (kcal/mol): -1598.3319389541