Molecule SMILES: CCc1cnc(o1)CN
Rotational constants A, B, C (GHz): 4.4273, 0.8879, 0.781
Dipole moment mu (Debye): 2.2324
Isotropic polarizability alpha (Bohr^3): 79
HOMO energy (Hartree): -0.2279
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1504.5866
Zero-point vibrational energy (Hartree): 0.160329
Internal energy at 0 K (Hartree): -419.24667
Internal energy at 298.15 K (Hartree): -419.23731
Enthalpy at 298.15 K (Hartree): -419.236366
Free energy at 298.15 K (Hartree): -419.281829
Heat capacity at 298.15 K (cal/mol K): 33.19
Atomization energy at 0 K (kcal/mol): -1839.233271563
Atomization energy at 298.15 K (kcal/mol): -1850.246054513
Atomization enthalpy at 298.15 K (kcal/mol): -1860.914962531
Atomization free energy at 298.15 K (kcal/mol): -1711.4247484791