Molecule SMILES: CCn1nc(nn1)C#N
Rotational constants A, B, C (GHz): 4.64182, 0.99065, 0.86349
Dipole moment mu (Debye): 6.0278
Isotropic polarizability alpha (Bohr^3): 71.58
HOMO energy (Hartree): -0.3037
LUMO energy (Hartree): -0.0596
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1292.905
Zero-point vibrational energy (Hartree): 0.102111
Internal energy at 0 K (Hartree): -429.048075
Internal energy at 298.15 K (Hartree): -429.040129
Enthalpy at 298.15 K (Hartree): -429.039185
Free energy at 298.15 K (Hartree): -429.081723
Heat capacity at 298.15 K (cal/mol K): 27.538
Atomization energy at 0 K (kcal/mol): -1405.819080353
Atomization energy at 298.15 K (kcal/mol): -1413.275142291
Atomization enthalpy at 298.15 K (kcal/mol): -1420.979070284
Atomization free energy at 298.15 K (kcal/mol): -1309.821498515