Molecule SMILES: CNc1[nH]c(cn1)C#N
Rotational constants A, B, C (GHz): 4.04729, 1.01998, 0.82124
Dipole moment mu (Debye): 5.942
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.21
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1945
Electronic spatial extent r2 (Bohr^2): 1324.6439
Zero-point vibrational energy (Hartree): 0.114839
Internal energy at 0 K (Hartree): -413.042682
Internal energy at 298.15 K (Hartree): -413.034285
Enthalpy at 298.15 K (Hartree): -413.033341
Free energy at 298.15 K (Hartree): -413.07605
Heat capacity at 298.15 K (cal/mol K): 30.045
Atomization energy at 0 K (kcal/mol): -1551.03909566
Atomization energy at 298.15 K (kcal/mol): -1559.101331292
Atomization enthalpy at 298.15 K (kcal/mol): -1567.39825529
Atomization free energy at 298.15 K (kcal/mol): -1448.488437335