Molecule SMILES: CC1C(C)C1C(O)C#C
Rotational constants A, B, C (GHz): 2.30083, 1.22137, 0.92591
Dipole moment mu (Debye): 1.438
Isotropic polarizability alpha (Bohr^3): 84.82
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 1343.0309
Zero-point vibrational energy (Hartree): 0.179396
Internal energy at 0 K (Hartree): -387.038294
Internal energy at 298.15 K (Hartree): -387.027594
Enthalpy at 298.15 K (Hartree): -387.02665
Free energy at 298.15 K (Hartree): -387.074216
Heat capacity at 298.15 K (cal/mol K): 39.028
Atomization energy at 0 K (kcal/mol): -2005.6837988671
Atomization energy at 298.15 K (kcal/mol): -2017.6340802631
Atomization enthalpy at 298.15 K (kcal/mol): -2029.488980291
Atomization free energy at 298.15 K (kcal/mol): -1865.5993172161