Molecule SMILES: NC1=NC(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.28444, 1.19812, 0.96407
Dipole moment mu (Debye): 3.8555
Isotropic polarizability alpha (Bohr^3): 69.39
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): -0.0763
HOMO-LUMO gap (Hartree): 0.1864
Electronic spatial extent r2 (Bohr^2): 1161.7174
Zero-point vibrational energy (Hartree): 0.10157
Internal energy at 0 K (Hartree): -432.917939
Internal energy at 298.15 K (Hartree): -432.909713
Enthalpy at 298.15 K (Hartree): -432.908769
Free energy at 298.15 K (Hartree): -432.951346
Heat capacity at 298.15 K (cal/mol K): 29.727
Atomization energy at 0 K (kcal/mol): -1485.032678968
Atomization energy at 298.15 K (kcal/mol): -1492.313665895
Atomization enthalpy at 298.15 K (kcal/mol): -1500.017593888
Atomization free energy at 298.15 K (kcal/mol): -1389.244057627