Molecule SMILES: CC#CC(C)CCC#C
Rotational constants A, B, C (GHz): 3.21799, 0.61791, 0.53596
Dipole moment mu (Debye): 0.87
Isotropic polarizability alpha (Bohr^3): 94.82
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0475
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 2074.1037
Zero-point vibrational energy (Hartree): 0.178665
Internal energy at 0 K (Hartree): -349.906597
Internal energy at 298.15 K (Hartree): -349.895123
Enthalpy at 298.15 K (Hartree): -349.894178
Free energy at 298.15 K (Hartree): -349.945517
Heat capacity at 298.15 K (cal/mol K): 39.713
Atomization energy at 0 K (kcal/mol): -2059.718598857
Atomization energy at 298.15 K (kcal/mol): -2071.1838157961
Atomization enthalpy at 298.15 K (kcal/mol): -2083.038088315
Atomization free energy at 298.15 K (kcal/mol): -1921.7714128601