Molecule SMILES: C#CC1(CCC1)C#C
Rotational constants A, B, C (GHz): 2.50058, 2.09474, 1.39121
Dipole moment mu (Debye): 0.8941
Isotropic polarizability alpha (Bohr^3): 76.64
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 933.6641
Zero-point vibrational energy (Hartree): 0.128392
Internal energy at 0 K (Hartree): -309.385255
Internal energy at 298.15 K (Hartree): -309.377118
Enthalpy at 298.15 K (Hartree): -309.376174
Free energy at 298.15 K (Hartree): -309.417451
Heat capacity at 298.15 K (cal/mol K): 30.949
Atomization energy at 0 K (kcal/mol): -1637.105092555
Atomization energy at 298.15 K (kcal/mol): -1646.2209157981
Atomization enthalpy at 298.15 K (kcal/mol): -1655.11146331
Atomization free energy at 298.15 K (kcal/mol): -1530.8075779911