Molecule SMILES: Cc1nc([nH]n1)CC#N
Rotational constants A, B, C (GHz): 6.02734, 0.92242, 0.80797
Dipole moment mu (Debye): 1.6675
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2644
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1350.0422
Zero-point vibrational energy (Hartree): 0.113967
Internal energy at 0 K (Hartree): -413.041267
Internal energy at 298.15 K (Hartree): -413.032875
Enthalpy at 298.15 K (Hartree): -413.031931
Free energy at 298.15 K (Hartree): -413.075652
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1550.151170425
Atomization energy at 298.15 K (kcal/mol): -1558.216543602
Atomization enthalpy at 298.15 K (kcal/mol): -1566.5134676
Atomization free energy at 298.15 K (kcal/mol): -1448.238688753