Molecule SMILES: CN=CN1C(C)C1C#N
Rotational constants A, B, C (GHz): 2.1911, 1.30987, 1.02715
Dipole moment mu (Debye): 4.2162
Isotropic polarizability alpha (Bohr^3): 81.55
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1255.2377
Zero-point vibrational energy (Hartree): 0.145871
Internal energy at 0 K (Hartree): -398.112924
Internal energy at 298.15 K (Hartree): -398.103304
Enthalpy at 298.15 K (Hartree): -398.10236
Free energy at 298.15 K (Hartree): -398.147563
Heat capacity at 298.15 K (cal/mol K): 33.986
Atomization energy at 0 K (kcal/mol): -1743.378134268
Atomization energy at 298.15 K (kcal/mol): -1753.339212134
Atomization enthalpy at 298.15 K (kcal/mol): -1763.415124147
Atomization free energy at 298.15 K (kcal/mol): -1621.876704143