Molecule SMILES: CC1C(O)C1C(=O)C#C
Rotational constants A, B, C (GHz): 2.98296, 1.09179, 1.0397
Dipole moment mu (Debye): 3.3249
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): -0.0669
HOMO-LUMO gap (Hartree): 0.1804
Electronic spatial extent r2 (Bohr^2): 1230.085
Zero-point vibrational energy (Hartree): 0.133155
Internal energy at 0 K (Hartree): -421.792499
Internal energy at 298.15 K (Hartree): -421.783274
Enthalpy at 298.15 K (Hartree): -421.782329
Free energy at 298.15 K (Hartree): -421.826571
Heat capacity at 298.15 K (cal/mol K): 34.099
Atomization energy at 0 K (kcal/mol): -1715.4546112771
Atomization energy at 298.15 K (kcal/mol): -1724.775629963
Atomization enthalpy at 298.15 K (kcal/mol): -1734.257918462
Atomization free energy at 298.15 K (kcal/mol): -1600.695137848