Molecule SMILES: CC1NC1C(C)(N)C#N
Rotational constants A, B, C (GHz): 2.10439, 1.40679, 1.19289
Dipole moment mu (Debye): 3.8599
Isotropic polarizability alpha (Bohr^3): 79.37
HOMO energy (Hartree): -0.2598
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1182.2608
Zero-point vibrational energy (Hartree): 0.170275
Internal energy at 0 K (Hartree): -399.313465
Internal energy at 298.15 K (Hartree): -399.303403
Enthalpy at 298.15 K (Hartree): -399.302459
Free energy at 298.15 K (Hartree): -399.348292
Heat capacity at 298.15 K (cal/mol K): 37.162
Atomization energy at 0 K (kcal/mol): -1868.876796723
Atomization energy at 298.15 K (kcal/mol): -1880.3376210991
Atomization enthalpy at 298.15 K (kcal/mol): -1891.599525122
Atomization free energy at 298.15 K (kcal/mol): -1734.1223765181