Molecule SMILES: CN1C2CC1C(C2)C#N
Rotational constants A, B, C (GHz): 4.03375, 1.15106, 1.09779
Dipole moment mu (Debye): 4.0468
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0345
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1163.9585
Zero-point vibrational energy (Hartree): 0.161361
Internal energy at 0 K (Hartree): -382.053687
Internal energy at 298.15 K (Hartree): -382.045863
Enthalpy at 298.15 K (Hartree): -382.044919
Free energy at 298.15 K (Hartree): -382.085848
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1854.8105549791
Atomization energy at 298.15 K (kcal/mol): -1866.7878192621
Atomization enthalpy at 298.15 K (kcal/mol): -1877.45672728
Atomization free energy at 298.15 K (kcal/mol): -1725.376783585