Molecule SMILES: Cc1nc(n(n1)C)C#N
Rotational constants A, B, C (GHz): 3.23031, 1.30043, 0.93807
Dipole moment mu (Debye): 3.4504
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): -0.0544
HOMO-LUMO gap (Hartree): 0.2168
Electronic spatial extent r2 (Bohr^2): 1198.2834
Zero-point vibrational energy (Hartree): 0.113397
Internal energy at 0 K (Hartree): -413.037486
Internal energy at 298.15 K (Hartree): -413.028847
Enthalpy at 298.15 K (Hartree): -413.027902
Free energy at 298.15 K (Hartree): -413.071499
Heat capacity at 298.15 K (cal/mol K): 29.666
Atomization energy at 0 K (kcal/mol): -1547.778558896
Atomization energy at 298.15 K (kcal/mol): -1555.68893735
Atomization enthalpy at 298.15 K (kcal/mol): -1563.985233839
Atomization free energy at 298.15 K (kcal/mol): -1445.632643876