Molecule SMILES: CC(N)(C#C)C(N)C#N
Rotational constants A, B, C (GHz): 2.6323, 1.22788, 1.05248
Dipole moment mu (Debye): 3.4744
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1196.7756
Zero-point vibrational energy (Hartree): 0.145618
Internal energy at 0 K (Hartree): -398.090696
Internal energy at 298.15 K (Hartree): -398.080249
Enthalpy at 298.15 K (Hartree): -398.079305
Free energy at 298.15 K (Hartree): -398.1255
Heat capacity at 298.15 K (cal/mol K): 38.366
Atomization energy at 0 K (kcal/mol): -1729.429864216
Atomization energy at 298.15 K (kcal/mol): -1738.871992139
Atomization enthalpy at 298.15 K (kcal/mol): -1748.947904152
Atomization free energy at 298.15 K (kcal/mol): -1608.031973076