Molecule SMILES: CC(N)(C#N)C#CC#C
Rotational constants A, B, C (GHz): 3.05732, 0.82191, 0.74835
Dipole moment mu (Debye): 2.6678
Isotropic polarizability alpha (Bohr^3): 88.32
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2257
Electronic spatial extent r2 (Bohr^2): 1527.3492
Zero-point vibrational energy (Hartree): 0.110087
Internal energy at 0 K (Hartree): -379.616867
Internal energy at 298.15 K (Hartree): -379.607099
Enthalpy at 298.15 K (Hartree): -379.606155
Free energy at 298.15 K (Hartree): -379.651537
Heat capacity at 298.15 K (cal/mol K): 35.276
Atomization energy at 0 K (kcal/mol): -1581.387313427
Atomization energy at 298.15 K (kcal/mol): -1588.590489238
Atomization enthalpy at 298.15 K (kcal/mol): -1596.887413236
Atomization free energy at 298.15 K (kcal/mol): -1480.269885658