Molecule SMILES: OC1C2CCC(C#C)C12
Rotational constants A, B, C (GHz): 2.65388, 1.50691, 1.27204
Dipole moment mu (Debye): 1.2238
Isotropic polarizability alpha (Bohr^3): 80.03
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1065.6285
Zero-point vibrational energy (Hartree): 0.160021
Internal energy at 0 K (Hartree): -385.851873
Internal energy at 298.15 K (Hartree): -385.843579
Enthalpy at 298.15 K (Hartree): -385.842635
Free energy at 298.15 K (Hartree): -385.884458
Heat capacity at 298.15 K (cal/mol K): 32.751
Atomization energy at 0 K (kcal/mol): -1889.0455634921
Atomization energy at 298.15 K (kcal/mol): -1900.728526054
Atomization enthalpy at 298.15 K (kcal/mol): -1911.397434072
Atomization free energy at 298.15 K (kcal/mol): -1760.2380460801