Molecule SMILES: CC(N)(CC#C)C#N
Rotational constants A, B, C (GHz): 4.04087, 1.26551, 1.21124
Dipole moment mu (Debye): 2.5013
Isotropic polarizability alpha (Bohr^3): 70.87
HOMO energy (Hartree): -0.2668
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.287
Electronic spatial extent r2 (Bohr^2): 1038.5102
Zero-point vibrational energy (Hartree): 0.128303
Internal energy at 0 K (Hartree): -342.760777
Internal energy at 298.15 K (Hartree): -342.751651
Enthalpy at 298.15 K (Hartree): -342.750707
Free energy at 298.15 K (Hartree): -342.794069
Heat capacity at 298.15 K (cal/mol K): 33.227
Atomization energy at 0 K (kcal/mol): -1575.197564651
Atomization energy at 298.15 K (kcal/mol): -1583.691526475
Atomization enthalpy at 298.15 K (kcal/mol): -1592.582073987
Atomization free energy at 298.15 K (kcal/mol): -1468.971586113