Molecule SMILES: CCC#CC(NC)C#N
Rotational constants A, B, C (GHz): 2.09607, 0.87422, 0.63921
Dipole moment mu (Debye): 4.7369
Isotropic polarizability alpha (Bohr^3): 85.77
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1771.7694
Zero-point vibrational energy (Hartree): 0.157755
Internal energy at 0 K (Hartree): -382.042617
Internal energy at 298.15 K (Hartree): -382.031895
Enthalpy at 298.15 K (Hartree): -382.030951
Free energy at 298.15 K (Hartree): -382.080018
Heat capacity at 298.15 K (cal/mol K): 36.651
Atomization energy at 0 K (kcal/mol): -1847.864030349
Atomization energy at 298.15 K (kcal/mol): -1858.0227735501
Atomization enthalpy at 298.15 K (kcal/mol): -1868.691681568
Atomization free energy at 298.15 K (kcal/mol): -1721.7184061151