Molecule SMILES: C#CCC1(CC1)C#C
Rotational constants A, B, C (GHz): 2.79401, 1.71078, 1.25268
Dipole moment mu (Debye): 0.9427
Isotropic polarizability alpha (Bohr^3): 76.01
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0429
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 999.6898
Zero-point vibrational energy (Hartree): 0.127669
Internal energy at 0 K (Hartree): -309.386451
Internal energy at 298.15 K (Hartree): -309.377986
Enthalpy at 298.15 K (Hartree): -309.377042
Free energy at 298.15 K (Hartree): -309.419297
Heat capacity at 298.15 K (cal/mol K): 31.796
Atomization energy at 0 K (kcal/mol): -1637.8555933191
Atomization energy at 298.15 K (kcal/mol): -1646.7655936101
Atomization enthalpy at 298.15 K (kcal/mol): -1655.656141122
Atomization free energy at 298.15 K (kcal/mol): -1531.965959605