Molecule SMILES: CC1(CC1)C#CC1CO1
Rotational constants A, B, C (GHz): 4.14571, 0.70283, 0.6576
Dipole moment mu (Debye): 2.1246
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1755.3896
Zero-point vibrational energy (Hartree): 0.157426
Internal energy at 0 K (Hartree): -385.826773
Internal energy at 298.15 K (Hartree): -385.817296
Enthalpy at 298.15 K (Hartree): -385.816352
Free energy at 298.15 K (Hartree): -385.86268
Heat capacity at 298.15 K (cal/mol K): 34.269
Atomization energy at 0 K (kcal/mol): -1873.2950875921
Atomization energy at 298.15 K (kcal/mol): -1884.2357070071
Atomization enthalpy at 298.15 K (kcal/mol): -1894.904615025
Atomization free energy at 298.15 K (kcal/mol): -1746.5721550781