Molecule SMILES: CN=c1[nH]cc([nH]1)C#N
Rotational constants A, B, C (GHz): 6.39638, 0.89362, 0.78797
Dipole moment mu (Debye): 4.1528
Isotropic polarizability alpha (Bohr^3): 80.99
HOMO energy (Hartree): -0.1959
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1377.0226
Zero-point vibrational energy (Hartree): 0.113127
Internal energy at 0 K (Hartree): -413.024426
Internal energy at 298.15 K (Hartree): -413.015527
Enthalpy at 298.15 K (Hartree): -413.014582
Free energy at 298.15 K (Hartree): -413.058395
Heat capacity at 298.15 K (cal/mol K): 31.222
Atomization energy at 0 K (kcal/mol): -1539.583291356
Atomization energy at 298.15 K (kcal/mol): -1547.3305174701
Atomization enthalpy at 298.15 K (kcal/mol): -1555.626813959
Atomization free energy at 298.15 K (kcal/mol): -1437.40976594