Molecule SMILES: Cc1cnc(o1)C#N
Rotational constants A, B, C (GHz): 6.2311, 1.40939, 1.1577
Dipole moment mu (Debye): 5.4941
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2607
LUMO energy (Hartree): -0.0606
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 959.1552
Zero-point vibrational energy (Hartree): 0.084648
Internal energy at 0 K (Hartree): -377.569792
Internal energy at 298.15 K (Hartree): -377.562952
Enthalpy at 298.15 K (Hartree): -377.562008
Free energy at 298.15 K (Hartree): -377.601074
Heat capacity at 298.15 K (cal/mol K): 24.061
Atomization energy at 0 K (kcal/mol): -1319.362145351
Atomization energy at 298.15 K (kcal/mol): -1325.735754264
Atomization enthalpy at 298.15 K (kcal/mol): -1332.254317756
Atomization free energy at 298.15 K (kcal/mol): -1238.360773595