Molecule SMILES: CC#CC1C2CC1(O)C2
Rotational constants A, B, C (GHz): 3.413, 0.96404, 0.87012
Dipole moment mu (Debye): 1.241
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.054
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1418.8876
Zero-point vibrational energy (Hartree): 0.15811
Internal energy at 0 K (Hartree): -385.819089
Internal energy at 298.15 K (Hartree): -385.809929
Enthalpy at 298.15 K (Hartree): -385.808985
Free energy at 298.15 K (Hartree): -385.854125
Heat capacity at 298.15 K (cal/mol K): 33.829
Atomization energy at 0 K (kcal/mol): -1868.4733084361
Atomization energy at 298.15 K (kcal/mol): -1879.6128482041
Atomization enthalpy at 298.15 K (kcal/mol): -1890.281756222
Atomization free energy at 298.15 K (kcal/mol): -1741.2038155831