Molecule SMILES: NC1C(O)C1(C#N)C#N
Rotational constants A, B, C (GHz): 2.11413, 1.44041, 1.19653
Dipole moment mu (Debye): 3.6501
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2448
Electronic spatial extent r2 (Bohr^2): 1078.5411
Zero-point vibrational energy (Hartree): 0.100171
Internal energy at 0 K (Hartree): -432.860628
Internal energy at 298.15 K (Hartree): -432.851646
Enthalpy at 298.15 K (Hartree): -432.850702
Free energy at 298.15 K (Hartree): -432.894218
Heat capacity at 298.15 K (cal/mol K): 32.326
Atomization energy at 0 K (kcal/mol): -1449.0695106691
Atomization energy at 298.15 K (kcal/mol): -1455.876100792
Atomization enthalpy at 298.15 K (kcal/mol): -1463.580028785
Atomization free energy at 298.15 K (kcal/mol): -1353.395723475