Molecule SMILES: C1CC1N=C(C#N)N
Rotational constants A, B, C (GHz): 5.12328, 1.09497, 0.97128
Dipole moment mu (Debye): 4.9393
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): -0.0391
HOMO-LUMO gap (Hartree): 0.2023
Electronic spatial extent r2 (Bohr^2): 1176.0215
Zero-point vibrational energy (Hartree): 0.118692
Internal energy at 0 K (Hartree): -358.839146
Internal energy at 298.15 K (Hartree): -358.830976
Enthalpy at 298.15 K (Hartree): -358.830032
Free energy at 298.15 K (Hartree): -358.872349
Heat capacity at 298.15 K (cal/mol K): 29.489
Atomization energy at 0 K (kcal/mol): -1475.770646128
Atomization energy at 298.15 K (kcal/mol): -1483.975326303
Atomization enthalpy at 298.15 K (kcal/mol): -1492.27287781
Atomization free energy at 298.15 K (kcal/mol): -1375.866193256