Molecule SMILES: CC#CC#CC1CO1
Rotational constants A, B, C (GHz): 14.45531, 0.61321, 0.61185
Dipole moment mu (Debye): 2.1892
Isotropic polarizability alpha (Bohr^3): 87.98
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 1789.2194
Zero-point vibrational energy (Hartree): 0.104981
Internal energy at 0 K (Hartree): -345.334662
Internal energy at 298.15 K (Hartree): -345.325963
Enthalpy at 298.15 K (Hartree): -345.325019
Free energy at 298.15 K (Hartree): -345.371242
Heat capacity at 298.15 K (cal/mol K): 28.858
Atomization energy at 0 K (kcal/mol): -1469.024296869
Atomization energy at 298.15 K (kcal/mol): -1476.0097270571
Atomization enthalpy at 298.15 K (kcal/mol): -1483.714282559
Atomization free energy at 298.15 K (kcal/mol): -1378.5927198611