Molecule SMILES: Cc1cncnc1C#N
Rotational constants A, B, C (GHz): 2.9931, 1.5531, 1.02901
Dipole moment mu (Debye): 3.5242
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0864
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1074.178
Zero-point vibrational energy (Hartree): 0.102673
Internal energy at 0 K (Hartree): -395.799346
Internal energy at 298.15 K (Hartree): -395.791678
Enthalpy at 298.15 K (Hartree): -395.790733
Free energy at 298.15 K (Hartree): -395.83213
Heat capacity at 298.15 K (cal/mol K): 27.308
Atomization energy at 0 K (kcal/mol): -1547.290356894
Atomization energy at 298.15 K (kcal/mol): -1554.922121352
Atomization enthalpy at 298.15 K (kcal/mol): -1562.625421836
Atomization free energy at 298.15 K (kcal/mol): -1451.366821118