Molecule SMILES: CNC1CC1(C#N)C#N
Rotational constants A, B, C (GHz): 2.40078, 1.21635, 0.93152
Dipole moment mu (Debye): 5.3173
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2353
Electronic spatial extent r2 (Bohr^2): 1270.9093
Zero-point vibrational energy (Hartree): 0.123651
Internal energy at 0 K (Hartree): -396.92209
Internal energy at 298.15 K (Hartree): -396.912867
Enthalpy at 298.15 K (Hartree): -396.911923
Free energy at 298.15 K (Hartree): -396.956562
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -1623.9707016761
Atomization energy at 298.15 K (kcal/mol): -1632.4037951271
Atomization enthalpy at 298.15 K (kcal/mol): -1641.29371513
Atomization free energy at 298.15 K (kcal/mol): -1515.7354393201