Molecule SMILES: CC#CC(N)C(C)C#N
Rotational constants A, B, C (GHz): 3.37546, 0.82812, 0.69106
Dipole moment mu (Debye): 4.2382
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0208
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1626.4397
Zero-point vibrational energy (Hartree): 0.157179
Internal energy at 0 K (Hartree): -382.060016
Internal energy at 298.15 K (Hartree): -382.049022
Enthalpy at 298.15 K (Hartree): -382.048078
Free energy at 298.15 K (Hartree): -382.09801
Heat capacity at 298.15 K (cal/mol K): 37.802
Atomization energy at 0 K (kcal/mol): -1858.7820594401
Atomization energy at 298.15 K (kcal/mol): -1868.770120193
Atomization enthalpy at 298.15 K (kcal/mol): -1879.439028211
Atomization free energy at 298.15 K (kcal/mol): -1733.008548043