Molecule SMILES: CN=C(C#N)N(C)C=N
Rotational constants A, B, C (GHz): 2.59708, 1.23561, 0.84605
Dipole moment mu (Debye): 1.1087
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0563
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1328.7591
Zero-point vibrational energy (Hartree): 0.134991
Internal energy at 0 K (Hartree): -414.20166
Internal energy at 298.15 K (Hartree): -414.191719
Enthalpy at 298.15 K (Hartree): -414.190775
Free energy at 298.15 K (Hartree): -414.236881
Heat capacity at 298.15 K (cal/mol K): 34.183
Atomization energy at 0 K (kcal/mol): -1650.456601548
Atomization energy at 298.15 K (kcal/mol): -1659.327068772
Atomization enthalpy at 298.15 K (kcal/mol): -1668.80998478
Atomization free energy at 298.15 K (kcal/mol): -1535.697755628