Molecule SMILES: CN1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.2573, 1.97619, 1.54558
Dipole moment mu (Debye): 4.1557
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 859.6773
Zero-point vibrational energy (Hartree): 0.131073
Internal energy at 0 K (Hartree): -342.718324
Internal energy at 298.15 K (Hartree): -342.711214
Enthalpy at 298.15 K (Hartree): -342.71027
Free energy at 298.15 K (Hartree): -342.749483
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1548.557925074
Atomization energy at 298.15 K (kcal/mol): -1558.316945042
Atomization enthalpy at 298.15 K (kcal/mol): -1567.207492554
Atomization free energy at 298.15 K (kcal/mol): -1440.993469839