Molecule SMILES: Cc1c(n(nn1)C)C#N
Rotational constants A, B, C (GHz): 2.07048, 1.91996, 1.00878
Dipole moment mu (Debye): 1.1274
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1120.0738
Zero-point vibrational energy (Hartree): 0.11284
Internal energy at 0 K (Hartree): -413.013873
Internal energy at 298.15 K (Hartree): -413.005081
Enthalpy at 298.15 K (Hartree): -413.004137
Free energy at 298.15 K (Hartree): -413.04866
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1532.961188879
Atomization energy at 298.15 K (kcal/mol): -1540.775558456
Atomization enthalpy at 298.15 K (kcal/mol): -1549.072482454
Atomization free energy at 298.15 K (kcal/mol): -1431.300965825