Molecule SMILES: CC#CC1CC11CCC1
Rotational constants A, B, C (GHz): 3.24178, 0.8975, 0.78467
Dipole moment mu (Debye): 0.265
Isotropic polarizability alpha (Bohr^3): 93.97
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1559.6937
Zero-point vibrational energy (Hartree): 0.181403
Internal energy at 0 K (Hartree): -349.911886
Internal energy at 298.15 K (Hartree): -349.902126
Enthalpy at 298.15 K (Hartree): -349.901182
Free energy at 298.15 K (Hartree): -349.94805
Heat capacity at 298.15 K (cal/mol K): 35.345
Atomization energy at 0 K (kcal/mol): -2063.037493958
Atomization energy at 298.15 K (kcal/mol): -2075.5782613231
Atomization enthalpy at 298.15 K (kcal/mol): -2087.433161351
Atomization free energy at 298.15 K (kcal/mol): -1923.3608931571