Molecule SMILES: C#CC(C#C)(C#N)C#N
Rotational constants A, B, C (GHz): 1.53485, 1.50729, 1.5042
Dipole moment mu (Debye): 4.3011
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.3113
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1053.4504
Zero-point vibrational energy (Hartree): 0.062033
Internal energy at 0 K (Hartree): -377.183477
Internal energy at 298.15 K (Hartree): -377.174472
Enthalpy at 298.15 K (Hartree): -377.173527
Free energy at 298.15 K (Hartree): -377.217265
Heat capacity at 298.15 K (cal/mol K): 31.451
Atomization energy at 0 K (kcal/mol): -1310.116427745
Atomization energy at 298.15 K (kcal/mol): -1314.2441819471
Atomization enthalpy at 298.15 K (kcal/mol): -1320.168494416
Atomization free energy at 298.15 K (kcal/mol): -1235.1874605821