Molecule SMILES: C#CC#CC#CC1CC1
Rotational constants A, B, C (GHz): 13.22889, 0.45488, 0.45424
Dipole moment mu (Debye): 2.0624
Isotropic polarizability alpha (Bohr^3): 120.36
HOMO energy (Hartree): -0.2228
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.1766
Electronic spatial extent r2 (Bohr^2): 2326.1665
Zero-point vibrational energy (Hartree): 0.111163
Internal energy at 0 K (Hartree): -346.27252
Internal energy at 298.15 K (Hartree): -346.263566
Enthalpy at 298.15 K (Hartree): -346.262622
Free energy at 298.15 K (Hartree): -346.306937
Heat capacity at 298.15 K (cal/mol K): 32.359
Atomization energy at 0 K (kcal/mol): -1662.857434406
Atomization energy at 298.15 K (kcal/mol): -1670.5726575611
Atomization enthalpy at 298.15 K (kcal/mol): -1678.869581559
Atomization free energy at 298.15 K (kcal/mol): -1562.1974606981