Molecule SMILES: NC(CCC#C)C#N
Rotational constants A, B, C (GHz): 4.96922, 0.89919, 0.79617
Dipole moment mu (Debye): 2.5404
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2872
Electronic spatial extent r2 (Bohr^2): 1365.7667
Zero-point vibrational energy (Hartree): 0.129481
Internal energy at 0 K (Hartree): -342.759447
Internal energy at 298.15 K (Hartree): -342.750409
Enthalpy at 298.15 K (Hartree): -342.749465
Free energy at 298.15 K (Hartree): -342.793526
Heat capacity at 298.15 K (cal/mol K): 32.006
Atomization energy at 0 K (kcal/mol): -1574.362977681
Atomization energy at 298.15 K (kcal/mol): -1582.912160297
Atomization enthalpy at 298.15 K (kcal/mol): -1591.802707809
Atomization free energy at 298.15 K (kcal/mol): -1468.630848726