Molecule SMILES: CNC(C)(CC#C)C#N
Rotational constants A, B, C (GHz): 2.62306, 1.14707, 0.98252
Dipole moment mu (Debye): 4.2487
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1289.625
Zero-point vibrational energy (Hartree): 0.156364
Internal energy at 0 K (Hartree): -382.037729
Internal energy at 298.15 K (Hartree): -382.027277
Enthalpy at 298.15 K (Hartree): -382.026333
Free energy at 298.15 K (Hartree): -382.072892
Heat capacity at 298.15 K (cal/mol K): 37.932
Atomization energy at 0 K (kcal/mol): -1844.796766357
Atomization energy at 298.15 K (kcal/mol): -1855.1249369881
Atomization enthalpy at 298.15 K (kcal/mol): -1865.793845006
Atomization free energy at 298.15 K (kcal/mol): -1717.2467769811