Molecule SMILES: CC(C#N)C1=CN=CN1
Rotational constants A, B, C (GHz): 3.19992, 1.26018, 0.93551
Dipole moment mu (Debye): 1.6508
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 1196.7425
Zero-point vibrational energy (Hartree): 0.126296
Internal energy at 0 K (Hartree): -396.984496
Internal energy at 298.15 K (Hartree): -396.97626
Enthalpy at 298.15 K (Hartree): -396.975315
Free energy at 298.15 K (Hartree): -397.018614
Heat capacity at 298.15 K (cal/mol K): 29.748
Atomization energy at 0 K (kcal/mol): -1663.13102833
Atomization energy at 298.15 K (kcal/mol): -1672.1834731641
Atomization enthalpy at 298.15 K (kcal/mol): -1681.072765658
Atomization free energy at 298.15 K (kcal/mol): -1554.6736277881