Molecule SMILES: N=C1NC(C#N)C11CN1
Rotational constants A, B, C (GHz): 2.66633, 1.44896, 1.06151
Dipole moment mu (Debye): 3.225
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2616
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1098.8358
Zero-point vibrational energy (Hartree): 0.113583
Internal energy at 0 K (Hartree): -412.958208
Internal energy at 298.15 K (Hartree): -412.950172
Enthalpy at 298.15 K (Hartree): -412.949228
Free energy at 298.15 K (Hartree): -412.991004
Heat capacity at 298.15 K (cal/mol K): 29.706
Atomization energy at 0 K (kcal/mol): -1498.030900394
Atomization energy at 298.15 K (kcal/mol): -1506.319666775
Atomization enthalpy at 298.15 K (kcal/mol): -1514.616590773
Atomization free energy at 298.15 K (kcal/mol): -1395.121306921