Molecule SMILES: Cc1ncn(n1)CC#N
Rotational constants A, B, C (GHz): 4.10052, 0.98513, 0.89786
Dipole moment mu (Debye): 3.3026
Isotropic polarizability alpha (Bohr^3): 72.02
HOMO energy (Hartree): -0.2698
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 1292.8597
Zero-point vibrational energy (Hartree): 0.113826
Internal energy at 0 K (Hartree): -413.026506
Internal energy at 298.15 K (Hartree): -413.018192
Enthalpy at 298.15 K (Hartree): -413.017248
Free energy at 298.15 K (Hartree): -413.060893
Heat capacity at 298.15 K (cal/mol K): 28.735
Atomization energy at 0 K (kcal/mol): -1540.888510076
Atomization energy at 298.15 K (kcal/mol): -1549.002828955
Atomization enthalpy at 298.15 K (kcal/mol): -1557.299752953
Atomization free energy at 298.15 K (kcal/mol): -1438.977283422