Molecule SMILES: CN(CC#N)C(=N)C#N
Rotational constants A, B, C (GHz): 3.20949, 1.0302, 0.90173
Dipole moment mu (Debye): 3.3429
Isotropic polarizability alpha (Bohr^3): 73.79
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0604
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1269.6141
Zero-point vibrational energy (Hartree): 0.1121
Internal energy at 0 K (Hartree): -413.003185
Internal energy at 298.15 K (Hartree): -412.993731
Enthalpy at 298.15 K (Hartree): -412.992787
Free energy at 298.15 K (Hartree): -413.038775
Heat capacity at 298.15 K (cal/mol K): 32.019
Atomization energy at 0 K (kcal/mol): -1526.254372687
Atomization energy at 298.15 K (kcal/mol): -1533.6533313061
Atomization enthalpy at 298.15 K (kcal/mol): -1541.950255304
Atomization free energy at 298.15 K (kcal/mol): -1425.09803936