Molecule SMILES: C#CC1CC11C2CC1O2
Rotational constants A, B, C (GHz): 3.55786, 1.24432, 1.09009
Dipole moment mu (Debye): 1.26
Isotropic polarizability alpha (Bohr^3): 79.67
HOMO energy (Hartree): -0.2327
LUMO energy (Hartree): 0.0431
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1127.4121
Zero-point vibrational energy (Hartree): 0.134396
Internal energy at 0 K (Hartree): -384.557956
Internal energy at 298.15 K (Hartree): -384.550178
Enthalpy at 298.15 K (Hartree): -384.549234
Free energy at 298.15 K (Hartree): -384.590238
Heat capacity at 298.15 K (cal/mol K): 30.692
Atomization energy at 0 K (kcal/mol): -1704.9526206531
Atomization energy at 298.15 K (kcal/mol): -1715.1822723711
Atomization enthalpy at 298.15 K (kcal/mol): -1724.665188379
Atomization free energy at 298.15 K (kcal/mol): -1589.3259297861