Molecule SMILES: Cc1cn(nc1C#N)C
Rotational constants A, B, C (GHz): 2.88563, 1.31081, 0.91172
Dipole moment mu (Debye): 6.5801
Isotropic polarizability alpha (Bohr^3): 80.1
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1241.0339
Zero-point vibrational energy (Hartree): 0.124901
Internal energy at 0 K (Hartree): -396.976196
Internal energy at 298.15 K (Hartree): -396.967239
Enthalpy at 298.15 K (Hartree): -396.966295
Free energy at 298.15 K (Hartree): -397.011158
Heat capacity at 298.15 K (cal/mol K): 30.813
Atomization energy at 0 K (kcal/mol): -1657.9227036301
Atomization energy at 298.15 K (kcal/mol): -1666.5227144751
Atomization enthalpy at 298.15 K (kcal/mol): -1675.412634478
Atomization free energy at 298.15 K (kcal/mol): -1549.9949206841