Molecule SMILES: CC1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 3.71784, 1.45057, 1.12643
Dipole moment mu (Debye): 2.061
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1040.8755
Zero-point vibrational energy (Hartree): 0.127837
Internal energy at 0 K (Hartree): -346.583868
Internal energy at 298.15 K (Hartree): -346.57553
Enthalpy at 298.15 K (Hartree): -346.574585
Free energy at 298.15 K (Hartree): -346.616809
Heat capacity at 298.15 K (cal/mol K): 30.471
Atomization energy at 0 K (kcal/mol): -1625.060684809
Atomization energy at 298.15 K (kcal/mol): -1634.0497512341
Atomization enthalpy at 298.15 K (kcal/mol): -1642.939671237
Atomization free energy at 298.15 K (kcal/mol): -1518.974640778