Molecule SMILES: CCCC1(CN1)C#C
Rotational constants A, B, C (GHz): 2.8895, 1.39442, 1.05955
Dipole moment mu (Debye): 1.843
Isotropic polarizability alpha (Bohr^3): 77.93
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0438
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1177.1711
Zero-point vibrational energy (Hartree): 0.163851
Internal energy at 0 K (Hartree): -327.870232
Internal energy at 298.15 K (Hartree): -327.861194
Enthalpy at 298.15 K (Hartree): -327.86025
Free energy at 298.15 K (Hartree): -327.903925
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1792.143113676
Atomization energy at 298.15 K (kcal/mol): -1803.3585820331
Atomization enthalpy at 298.15 K (kcal/mol): -1814.02811756
Atomization free energy at 298.15 K (kcal/mol): -1666.4204305081