Molecule SMILES: CNC(CC#CC)C#N
Rotational constants A, B, C (GHz): 3.02726, 0.78265, 0.64334
Dipole moment mu (Debye): 4.9567
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0201
HOMO-LUMO gap (Hartree): 0.2622
Electronic spatial extent r2 (Bohr^2): 1737.3529
Zero-point vibrational energy (Hartree): 0.157289
Internal energy at 0 K (Hartree): -382.05071
Internal energy at 298.15 K (Hartree): -382.039855
Enthalpy at 298.15 K (Hartree): -382.038911
Free energy at 298.15 K (Hartree): -382.088273
Heat capacity at 298.15 K (cal/mol K): 36.78
Atomization energy at 0 K (kcal/mol): -1852.942460686
Atomization energy at 298.15 K (kcal/mol): -1863.0177451901
Atomization enthalpy at 298.15 K (kcal/mol): -1873.686653208
Atomization free energy at 298.15 K (kcal/mol): -1726.8984929101