Molecule SMILES: Cn1ncc(n1)CC#N
Rotational constants A, B, C (GHz): 5.84492, 0.90117, 0.80309
Dipole moment mu (Debye): 4.2403
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): -0.018
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1362.3219
Zero-point vibrational energy (Hartree): 0.11394
Internal energy at 0 K (Hartree): -413.011491
Internal energy at 298.15 K (Hartree): -413.003045
Enthalpy at 298.15 K (Hartree): -413.002101
Free energy at 298.15 K (Hartree): -413.047532
Heat capacity at 298.15 K (cal/mol K): 28.604
Atomization energy at 0 K (kcal/mol): -1531.466462441
Atomization energy at 298.15 K (kcal/mol): -1539.497950132
Atomization enthalpy at 298.15 K (kcal/mol): -1547.79487413
Atomization free energy at 298.15 K (kcal/mol): -1430.593135673