Molecule SMILES: CC(C#N)C1CN1C
Rotational constants A, B, C (GHz): 2.88987, 1.65779, 1.17681
Dipole moment mu (Debye): 4.1354
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1047.0084
Zero-point vibrational energy (Hartree): 0.152856
Internal energy at 0 K (Hartree): -343.968194
Internal energy at 298.15 K (Hartree): -343.959381
Enthalpy at 298.15 K (Hartree): -343.958437
Free energy at 298.15 K (Hartree): -344.001677
Heat capacity at 298.15 K (cal/mol K): 31.616
Atomization energy at 0 K (kcal/mol): -1705.01097899
Atomization energy at 298.15 K (kcal/mol): -1715.4784566191
Atomization enthalpy at 298.15 K (kcal/mol): -1725.554996141
Atomization free energy at 298.15 K (kcal/mol): -1585.533892899