Molecule SMILES: CC(N)(CCC#C)C#N
Rotational constants A, B, C (GHz): 3.10218, 0.82073, 0.75586
Dipole moment mu (Debye): 2.68
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2628
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1546.8747
Zero-point vibrational energy (Hartree): 0.15707
Internal energy at 0 K (Hartree): -382.050081
Internal energy at 298.15 K (Hartree): -382.039665
Enthalpy at 298.15 K (Hartree): -382.038721
Free energy at 298.15 K (Hartree): -382.085543
Heat capacity at 298.15 K (cal/mol K): 38.005
Atomization energy at 0 K (kcal/mol): -1852.547757525
Atomization energy at 298.15 K (kcal/mol): -1862.8985184801
Atomization enthalpy at 298.15 K (kcal/mol): -1873.567426498
Atomization free energy at 298.15 K (kcal/mol): -1725.18539334