Molecule SMILES: NC(C#N)C1=NCCO1
Rotational constants A, B, C (GHz): 3.02656, 1.18605, 0.99416
Dipole moment mu (Debye): 3.2902
Isotropic polarizability alpha (Bohr^3): 70.18
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1206.6531
Zero-point vibrational energy (Hartree): 0.125912
Internal energy at 0 K (Hartree): -434.082648
Internal energy at 298.15 K (Hartree): -434.073985
Enthalpy at 298.15 K (Hartree): -434.07304
Free energy at 298.15 K (Hartree): -434.117026
Heat capacity at 298.15 K (cal/mol K): 30.282
Atomization energy at 0 K (kcal/mol): -1588.046438935
Atomization energy at 298.15 K (kcal/mol): -1596.830309917
Atomization enthalpy at 298.15 K (kcal/mol): -1605.719602411
Atomization free energy at 298.15 K (kcal/mol): -1479.496167061