Molecule SMILES: CN1C2CC1(C#N)C2N
Rotational constants A, B, C (GHz): 2.14368, 1.48642, 1.44272
Dipole moment mu (Debye): 3.2526
Isotropic polarizability alpha (Bohr^3): 78.47
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1057.3861
Zero-point vibrational energy (Hartree): 0.147972
Internal energy at 0 K (Hartree): -398.04838
Internal energy at 298.15 K (Hartree): -398.039664
Enthalpy at 298.15 K (Hartree): -398.03872
Free energy at 298.15 K (Hartree): -398.081774
Heat capacity at 298.15 K (cal/mol K): 32.882
Atomization energy at 0 K (kcal/mol): -1702.876193372
Atomization energy at 298.15 K (kcal/mol): -1713.4045393741
Atomization enthalpy at 298.15 K (kcal/mol): -1723.480451387
Atomization free energy at 298.15 K (kcal/mol): -1580.593514542