Molecule SMILES: CCC(N)C#N
Rotational constants A, B, C (GHz): 6.84522, 2.20034, 1.78254
Dipole moment mu (Debye): 2.8538
Isotropic polarizability alpha (Bohr^3): 54.01
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): 0.0286
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 689.9612
Zero-point vibrational energy (Hartree): 0.119956
Internal energy at 0 K (Hartree): -266.626759
Internal energy at 298.15 K (Hartree): -266.619585
Enthalpy at 298.15 K (Hartree): -266.618641
Free energy at 298.15 K (Hartree): -266.657544
Heat capacity at 298.15 K (cal/mol K): 24.891
Atomization energy at 0 K (kcal/mol): -1298.796165385
Atomization energy at 298.15 K (kcal/mol): -1306.736664271
Atomization enthalpy at 298.15 K (kcal/mol): -1314.442474791
Atomization free energy at 298.15 K (kcal/mol): -1209.251258594