Molecule SMILES: C#CC1CC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.42684, 0.95314, 0.87372
Dipole moment mu (Debye): 0.2969
Isotropic polarizability alpha (Bohr^3): 86.38
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1328.2369
Zero-point vibrational energy (Hartree): 0.134662
Internal energy at 0 K (Hartree): -347.493907
Internal energy at 298.15 K (Hartree): -347.485275
Enthalpy at 298.15 K (Hartree): -347.484331
Free energy at 298.15 K (Hartree): -347.527448
Heat capacity at 298.15 K (cal/mol K): 32.885
Atomization energy at 0 K (kcal/mol): -1801.437149475
Atomization energy at 298.15 K (kcal/mol): -1811.1315360161
Atomization enthalpy at 298.15 K (kcal/mol): -1820.614452024
Atomization free energy at 298.15 K (kcal/mol): -1686.8565161111