Molecule SMILES: Cc1cn(c(n1)C#N)C
Rotational constants A, B, C (GHz): 3.13801, 1.27986, 0.91955
Dipole moment mu (Debye): 5.6382
Isotropic polarizability alpha (Bohr^3): 81.44
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1233.8586
Zero-point vibrational energy (Hartree): 0.124934
Internal energy at 0 K (Hartree): -396.99167
Internal energy at 298.15 K (Hartree): -396.98282
Enthalpy at 298.15 K (Hartree): -396.981876
Free energy at 298.15 K (Hartree): -397.025905
Heat capacity at 298.15 K (cal/mol K): 30.843
Atomization energy at 0 K (kcal/mol): -1667.632777896
Atomization energy at 298.15 K (kcal/mol): -1676.299932204
Atomization enthalpy at 298.15 K (kcal/mol): -1685.189852207
Atomization free energy at 298.15 K (kcal/mol): -1559.2487959071