Molecule SMILES: C1C=CCN1CC#N
Rotational constants A, B, C (GHz): 5.76742, 1.27107, 1.08603
Dipole moment mu (Debye): 4.2813
Isotropic polarizability alpha (Bohr^3): 70.45
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2348
Electronic spatial extent r2 (Bohr^2): 1048.8541
Zero-point vibrational energy (Hartree): 0.131435
Internal energy at 0 K (Hartree): -342.787564
Internal energy at 298.15 K (Hartree): -342.780124
Enthalpy at 298.15 K (Hartree): -342.77918
Free energy at 298.15 K (Hartree): -342.819813
Heat capacity at 298.15 K (cal/mol K): 26.913
Atomization energy at 0 K (kcal/mol): -1592.006648234
Atomization energy at 298.15 K (kcal/mol): -1601.558590232
Atomization enthalpy at 298.15 K (kcal/mol): -1610.449137744
Atomization free energy at 298.15 K (kcal/mol): -1485.126177809