Molecule SMILES: Cc1c(nn(n1)C)C#N
Rotational constants A, B, C (GHz): 2.95652, 1.32885, 0.92743
Dipole moment mu (Debye): 4.6356
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.268
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.228
Electronic spatial extent r2 (Bohr^2): 1208.4826
Zero-point vibrational energy (Hartree): 0.113216
Internal energy at 0 K (Hartree): -413.020972
Internal energy at 298.15 K (Hartree): -413.012168
Enthalpy at 298.15 K (Hartree): -413.011224
Free energy at 298.15 K (Hartree): -413.056396
Heat capacity at 298.15 K (cal/mol K): 29.67
Atomization energy at 0 K (kcal/mol): -1537.41587527
Atomization energy at 298.15 K (kcal/mol): -1545.222714739
Atomization enthalpy at 298.15 K (kcal/mol): -1553.519638737
Atomization free energy at 298.15 K (kcal/mol): -1436.155375449