Molecule SMILES: Cc1c([nH]nn1)CC#N
Rotational constants A, B, C (GHz): 3.33772, 1.18336, 0.88318
Dipole moment mu (Debye): 3.8834
Isotropic polarizability alpha (Bohr^3): 71.42
HOMO energy (Hartree): -0.2582
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1233.875
Zero-point vibrational energy (Hartree): 0.113324
Internal energy at 0 K (Hartree): -413.009166
Internal energy at 298.15 K (Hartree): -413.000655
Enthalpy at 298.15 K (Hartree): -412.999711
Free energy at 298.15 K (Hartree): -413.044462
Heat capacity at 298.15 K (cal/mol K): 29.279
Atomization energy at 0 K (kcal/mol): -1530.007504016
Atomization energy at 298.15 K (kcal/mol): -1537.998203622
Atomization enthalpy at 298.15 K (kcal/mol): -1546.29512762
Atomization free energy at 298.15 K (kcal/mol): -1428.6666830431