Molecule SMILES: CN=CN1CC1C#N
Rotational constants A, B, C (GHz): 3.41236, 1.43371, 1.12341
Dipole moment mu (Debye): 2.4044
Isotropic polarizability alpha (Bohr^3): 70.77
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0079
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1059.3181
Zero-point vibrational energy (Hartree): 0.118146
Internal energy at 0 K (Hartree): -358.82137
Internal energy at 298.15 K (Hartree): -358.813287
Enthalpy at 298.15 K (Hartree): -358.812343
Free energy at 298.15 K (Hartree): -358.854283
Heat capacity at 298.15 K (cal/mol K): 28.273
Atomization energy at 0 K (kcal/mol): -1464.616046144
Atomization energy at 298.15 K (kcal/mol): -1472.875319602
Atomization enthalpy at 298.15 K (kcal/mol): -1481.172871109
Atomization free energy at 298.15 K (kcal/mol): -1364.529615662