Molecule SMILES: C1CN1C2(CNC2)C#N
Rotational constants A, B, C (GHz): 2.49548, 1.48951, 1.18728
Dipole moment mu (Debye): 3.6842
Isotropic polarizability alpha (Bohr^3): 76.56
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1100.875
Zero-point vibrational energy (Hartree): 0.148479
Internal energy at 0 K (Hartree): -398.076529
Internal energy at 298.15 K (Hartree): -398.068091
Enthalpy at 298.15 K (Hartree): -398.067147
Free energy at 298.15 K (Hartree): -398.109925
Heat capacity at 298.15 K (cal/mol K): 31.292
Atomization energy at 0 K (kcal/mol): -1720.539944213
Atomization energy at 298.15 K (kcal/mol): -1731.242737717
Atomization enthalpy at 298.15 K (kcal/mol): -1741.31864973
Atomization free energy at 298.15 K (kcal/mol): -1598.258520401