Molecule SMILES: CC(C#N)C1C2CN1C2
Rotational constants A, B, C (GHz): 3.08493, 1.18525, 1.00557
Dipole moment mu (Debye): 5.3993
Isotropic polarizability alpha (Bohr^3): 80.27
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0358
HOMO-LUMO gap (Hartree): 0.2789
Electronic spatial extent r2 (Bohr^2): 1230.342
Zero-point vibrational energy (Hartree): 0.160421
Internal energy at 0 K (Hartree): -382.001135
Internal energy at 298.15 K (Hartree): -381.992847
Enthalpy at 298.15 K (Hartree): -381.991903
Free energy at 298.15 K (Hartree): -382.034652
Heat capacity at 298.15 K (cal/mol K): 31.282
Atomization energy at 0 K (kcal/mol): -1821.833702011
Atomization energy at 298.15 K (kcal/mol): -1833.519802118
Atomization enthalpy at 298.15 K (kcal/mol): -1844.188710136
Atomization free energy at 298.15 K (kcal/mol): -1693.250832821