Molecule SMILES: CNC(C)(CC#N)C#C
Rotational constants A, B, C (GHz): 2.57107, 1.15232, 0.97796
Dipole moment mu (Debye): 3.9979
Isotropic polarizability alpha (Bohr^3): 81.38
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2664
Electronic spatial extent r2 (Bohr^2): 1286.7262
Zero-point vibrational energy (Hartree): 0.15634
Internal energy at 0 K (Hartree): -382.038303
Internal energy at 298.15 K (Hartree): -382.027846
Enthalpy at 298.15 K (Hartree): -382.026902
Free energy at 298.15 K (Hartree): -382.073578
Heat capacity at 298.15 K (cal/mol K): 37.883
Atomization energy at 0 K (kcal/mol): -1845.156956523
Atomization energy at 298.15 K (kcal/mol): -1855.4819896091
Atomization enthalpy at 298.15 K (kcal/mol): -1866.150897627
Atomization free energy at 298.15 K (kcal/mol): -1717.677248155