Molecule SMILES: Cc1nc(nn1C)C#N
Rotational constants A, B, C (GHz): 3.85095, 1.1471, 0.89378
Dipole moment mu (Debye): 7.6929
Isotropic polarizability alpha (Bohr^3): 75.58
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.035
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 1243.6724
Zero-point vibrational energy (Hartree): 0.113321
Internal energy at 0 K (Hartree): -413.037792
Internal energy at 298.15 K (Hartree): -413.0291
Enthalpy at 298.15 K (Hartree): -413.028156
Free energy at 298.15 K (Hartree): -413.072588
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1547.97057665
Atomization energy at 298.15 K (kcal/mol): -1555.847697127
Atomization enthalpy at 298.15 K (kcal/mol): -1564.144621125
Atomization free energy at 298.15 K (kcal/mol): -1446.316001177