Molecule SMILES: NC(=N)C1(CO1)C#N
Rotational constants A, B, C (GHz): 2.97164, 2.07825, 1.36266
Dipole moment mu (Debye): 3.9864
Isotropic polarizability alpha (Bohr^3): 59.94
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 862.2362
Zero-point vibrational energy (Hartree): 0.095586
Internal energy at 0 K (Hartree): -394.770138
Internal energy at 298.15 K (Hartree): -394.762619
Enthalpy at 298.15 K (Hartree): -394.761675
Free energy at 298.15 K (Hartree): -394.802002
Heat capacity at 298.15 K (cal/mol K): 27.582
Atomization energy at 0 K (kcal/mol): -1296.134272207
Atomization energy at 298.15 K (kcal/mol): -1302.969727744
Atomization enthalpy at 298.15 K (kcal/mol): -1310.081287241
Atomization free energy at 298.15 K (kcal/mol): -1208.504522884