Molecule SMILES: CC#CC(C#C)(C#C)N
Rotational constants A, B, C (GHz): 2.02377, 1.1106, 0.91609
Dipole moment mu (Debye): 2.1202
Isotropic polarizability alpha (Bohr^3): 85.92
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1386.8777
Zero-point vibrational energy (Hartree): 0.119425
Internal energy at 0 K (Hartree): -363.491164
Internal energy at 298.15 K (Hartree): -363.480415
Enthalpy at 298.15 K (Hartree): -363.479471
Free energy at 298.15 K (Hartree): -363.527974
Heat capacity at 298.15 K (cal/mol K): 37.802
Atomization energy at 0 K (kcal/mol): -1651.111720944
Atomization energy at 298.15 K (kcal/mol): -1658.588490679
Atomization enthalpy at 298.15 K (kcal/mol): -1667.478410682
Atomization free energy at 298.15 K (kcal/mol): -1544.959788468