Molecule SMILES: C#CC#CC1CCC=C1
Rotational constants A, B, C (GHz): 6.00364, 0.68196, 0.64382
Dipole moment mu (Debye): 1.4728
Isotropic polarizability alpha (Bohr^3): 97.81
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2264
Electronic spatial extent r2 (Bohr^2): 1711.7315
Zero-point vibrational energy (Hartree): 0.135596
Internal energy at 0 K (Hartree): -347.51387
Internal energy at 298.15 K (Hartree): -347.505277
Enthalpy at 298.15 K (Hartree): -347.504333
Free energy at 298.15 K (Hartree): -347.547721
Heat capacity at 298.15 K (cal/mol K): 32.096
Atomization energy at 0 K (kcal/mol): -1813.964111642
Atomization energy at 298.15 K (kcal/mol): -1823.6829710341
Atomization enthalpy at 298.15 K (kcal/mol): -1833.165887042
Atomization free energy at 298.15 K (kcal/mol): -1699.5780060681