Molecule SMILES: C#CC(C#C)C#N
Rotational constants A, B, C (GHz): 2.85134, 2.76229, 1.47936
Dipole moment mu (Debye): 3.5654
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.2919
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 762.5513
Zero-point vibrational energy (Hartree): 0.064106
Internal energy at 0 K (Hartree): -284.964138
Internal energy at 298.15 K (Hartree): -284.956993
Enthalpy at 298.15 K (Hartree): -284.956049
Free energy at 298.15 K (Hartree): -284.995268
Heat capacity at 298.15 K (cal/mol K): 24.99
Atomization energy at 0 K (kcal/mol): -1128.779504434
Atomization energy at 298.15 K (kcal/mol): -1133.1852451231
Atomization enthalpy at 298.15 K (kcal/mol): -1138.518444114
Atomization free energy at 298.15 K (kcal/mol): -1064.0594811921