Molecule SMILES: CC1C(C#N)N1CC#N
Rotational constants A, B, C (GHz): 2.3809, 1.25021, 0.9809
Dipole moment mu (Debye): 5.6552
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.2673
Electronic spatial extent r2 (Bohr^2): 1219.2379
Zero-point vibrational energy (Hartree): 0.12331
Internal energy at 0 K (Hartree): -396.918984
Internal energy at 298.15 K (Hartree): -396.909894
Enthalpy at 298.15 K (Hartree): -396.908949
Free energy at 298.15 K (Hartree): -396.953632
Heat capacity at 298.15 K (cal/mol K): 31.928
Atomization energy at 0 K (kcal/mol): -1622.021658722
Atomization energy at 298.15 K (kcal/mol): -1630.53821087
Atomization enthalpy at 298.15 K (kcal/mol): -1639.427503364
Atomization free energy at 298.15 K (kcal/mol): -1513.8968379501