Molecule SMILES: CN1CCC1C(N)C#N
Rotational constants A, B, C (GHz): 2.76021, 1.15061, 0.88113
Dipole moment mu (Debye): 4.6575
Isotropic polarizability alpha (Bohr^3): 80.35
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1336.0296
Zero-point vibrational energy (Hartree): 0.171286
Internal energy at 0 K (Hartree): -399.308812
Internal energy at 298.15 K (Hartree): -399.299213
Enthalpy at 298.15 K (Hartree): -399.298268
Free energy at 298.15 K (Hartree): -399.343561
Heat capacity at 298.15 K (cal/mol K): 35.019
Atomization energy at 0 K (kcal/mol): -1865.956997346
Atomization energy at 298.15 K (kcal/mol): -1877.7083583891
Atomization enthalpy at 298.15 K (kcal/mol): -1888.969634903
Atomization free energy at 298.15 K (kcal/mol): -1731.1536314391