Molecule SMILES: CN(C)C(C#C)CC#N
Rotational constants A, B, C (GHz): 2.17753, 1.19748, 0.93194
Dipole moment mu (Debye): 4.2149
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): 0.0217
HOMO-LUMO gap (Hartree): 0.2529
Electronic spatial extent r2 (Bohr^2): 1321.3967
Zero-point vibrational energy (Hartree): 0.15669
Internal energy at 0 K (Hartree): -382.032605
Internal energy at 298.15 K (Hartree): -382.022246
Enthalpy at 298.15 K (Hartree): -382.021302
Free energy at 298.15 K (Hartree): -382.068298
Heat capacity at 298.15 K (cal/mol K): 36.923
Atomization energy at 0 K (kcal/mol): -1841.581410241
Atomization energy at 298.15 K (kcal/mol): -1851.9679392091
Atomization enthalpy at 298.15 K (kcal/mol): -1862.636847227
Atomization free energy at 298.15 K (kcal/mol): -1714.3640006351