Molecule SMILES: CNC(C#N)C#CCO
Rotational constants A, B, C (GHz): 3.08602, 0.71236, 0.59617
Dipole moment mu (Debye): 2.8811
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2521
Electronic spatial extent r2 (Bohr^2): 1825.4137
Zero-point vibrational energy (Hartree): 0.134148
Internal energy at 0 K (Hartree): -417.959885
Internal energy at 298.15 K (Hartree): -417.949339
Enthalpy at 298.15 K (Hartree): -417.948395
Free energy at 298.15 K (Hartree): -417.99803
Heat capacity at 298.15 K (cal/mol K): 35.392
Atomization energy at 0 K (kcal/mol): -1659.615722912
Atomization energy at 298.15 K (kcal/mol): -1668.1071747
Atomization enthalpy at 298.15 K (kcal/mol): -1677.590090708
Atomization free energy at 298.15 K (kcal/mol): -1547.051903474