Molecule SMILES: c1cn(nc1N)CC#N
Rotational constants A, B, C (GHz): 3.96558, 0.99016, 0.90695
Dipole moment mu (Debye): 4.7367
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0045
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1275.0307
Zero-point vibrational energy (Hartree): 0.114581
Internal energy at 0 K (Hartree): -413.012886
Internal energy at 298.15 K (Hartree): -413.004702
Enthalpy at 298.15 K (Hartree): -413.003757
Free energy at 298.15 K (Hartree): -413.046697
Heat capacity at 298.15 K (cal/mol K): 29.742
Atomization energy at 0 K (kcal/mol): -1532.341837496
Atomization energy at 298.15 K (kcal/mol): -1540.537732545
Atomization enthalpy at 298.15 K (kcal/mol): -1548.834029034
Atomization free energy at 298.15 K (kcal/mol): -1430.069165658