Molecule SMILES: CC1(C#N)C2CCN12
Rotational constants A, B, C (GHz): 4.48322, 1.60933, 1.44782
Dipole moment mu (Debye): 5.2134
Isotropic polarizability alpha (Bohr^3): 69.37
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 895.4967
Zero-point vibrational energy (Hartree): 0.130967
Internal energy at 0 K (Hartree): -342.749509
Internal energy at 298.15 K (Hartree): -342.742147
Enthalpy at 298.15 K (Hartree): -342.741203
Free energy at 298.15 K (Hartree): -342.780832
Heat capacity at 298.15 K (cal/mol K): 27.805
Atomization energy at 0 K (kcal/mol): -1568.126793239
Atomization energy at 298.15 K (kcal/mol): -1577.727680939
Atomization enthalpy at 298.15 K (kcal/mol): -1586.618228451
Atomization free energy at 298.15 K (kcal/mol): -1460.66524948