Molecule SMILES: N#CC12CN(C1)CC=C2
Rotational constants A, B, C (GHz): 3.68539, 1.41001, 1.20524
Dipole moment mu (Debye): 3.7891
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.221
Electronic spatial extent r2 (Bohr^2): 1031.0738
Zero-point vibrational energy (Hartree): 0.138607
Internal energy at 0 K (Hartree): -380.85325
Internal energy at 298.15 K (Hartree): -380.8462
Enthalpy at 298.15 K (Hartree): -380.845256
Free energy at 298.15 K (Hartree): -380.884476
Heat capacity at 298.15 K (cal/mol K): 28.433
Atomization energy at 0 K (kcal/mol): -1729.37715346
Atomization energy at 298.15 K (kcal/mol): -1740.063004221
Atomization enthalpy at 298.15 K (kcal/mol): -1749.545920229
Atomization free energy at 298.15 K (kcal/mol): -1612.727622923