Molecule SMILES: CC#CC(C)C(N)C#N
Rotational constants A, B, C (GHz): 3.39117, 0.83042, 0.69063
Dipole moment mu (Debye): 5.0073
Isotropic polarizability alpha (Bohr^3): 85.48
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1623.3014
Zero-point vibrational energy (Hartree): 0.157267
Internal energy at 0 K (Hartree): -382.058884
Internal energy at 298.15 K (Hartree): -382.047933
Enthalpy at 298.15 K (Hartree): -382.046989
Free energy at 298.15 K (Hartree): -382.096296
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -1858.071719252
Atomization energy at 298.15 K (kcal/mol): -1868.0867628921
Atomization enthalpy at 298.15 K (kcal/mol): -1878.75567091
Atomization free energy at 298.15 K (kcal/mol): -1731.9329976171