Molecule SMILES: CN(C)CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.34889, 1.07981, 0.80345
Dipole moment mu (Debye): 4.0062
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1451.2284
Zero-point vibrational energy (Hartree): 0.156473
Internal energy at 0 K (Hartree): -382.026621
Internal energy at 298.15 K (Hartree): -382.0161
Enthalpy at 298.15 K (Hartree): -382.015156
Free energy at 298.15 K (Hartree): -382.06316
Heat capacity at 298.15 K (cal/mol K): 36.974
Atomization energy at 0 K (kcal/mol): -1837.826396385
Atomization energy at 298.15 K (kcal/mol): -1848.1112688951
Atomization enthalpy at 298.15 K (kcal/mol): -1858.780176913
Atomization free energy at 298.15 K (kcal/mol): -1711.139859393