Molecule SMILES: CN=C(C#N)N1CC1
Rotational constants A, B, C (GHz): 3.06929, 1.75854, 1.18183
Dipole moment mu (Debye): 2.9994
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0508
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 998.2537
Zero-point vibrational energy (Hartree): 0.118158
Internal energy at 0 K (Hartree): -358.821554
Internal energy at 298.15 K (Hartree): -358.813342
Enthalpy at 298.15 K (Hartree): -358.812397
Free energy at 298.15 K (Hartree): -358.854559
Heat capacity at 298.15 K (cal/mol K): 28.51
Atomization energy at 0 K (kcal/mol): -1464.7315078
Atomization energy at 298.15 K (kcal/mol): -1472.909832597
Atomization enthalpy at 298.15 K (kcal/mol): -1481.206756595
Atomization free energy at 298.15 K (kcal/mol): -1364.702808146