Molecule SMILES: CC#CC(N)CC#N
Rotational constants A, B, C (GHz): 5.99159, 0.8368, 0.75935
Dipole moment mu (Debye): 5.7398
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1455.3821
Zero-point vibrational energy (Hartree): 0.129244
Internal energy at 0 K (Hartree): -342.769817
Internal energy at 298.15 K (Hartree): -342.760188
Enthalpy at 298.15 K (Hartree): -342.759244
Free energy at 298.15 K (Hartree): -342.806143
Heat capacity at 298.15 K (cal/mol K): 32.221
Atomization energy at 0 K (kcal/mol): -1580.870246011
Atomization energy at 298.15 K (kcal/mol): -1589.0485708081
Atomization enthalpy at 298.15 K (kcal/mol): -1597.93911832
Atomization free energy at 298.15 K (kcal/mol): -1476.5481297791