Molecule SMILES: OC1(CC2CCC12)C#C
Rotational constants A, B, C (GHz): 3.29071, 1.27213, 1.15382
Dipole moment mu (Debye): 1.0092
Isotropic polarizability alpha (Bohr^3): 81.32
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1136.2052
Zero-point vibrational energy (Hartree): 0.158064
Internal energy at 0 K (Hartree): -385.825003
Internal energy at 298.15 K (Hartree): -385.816361
Enthalpy at 298.15 K (Hartree): -385.815417
Free energy at 298.15 K (Hartree): -385.858134
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -1872.184396662
Atomization energy at 298.15 K (kcal/mol): -1883.6489860921
Atomization enthalpy at 298.15 K (kcal/mol): -1894.31789411
Atomization free energy at 298.15 K (kcal/mol): -1743.719499164