Molecule SMILES: CC1C(O)C(C#C)C1O
Rotational constants A, B, C (GHz): 1.81203, 1.78543, 1.27041
Dipole moment mu (Debye): 0.8866
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2828
Electronic spatial extent r2 (Bohr^2): 1091.4968
Zero-point vibrational energy (Hartree): 0.157137
Internal energy at 0 K (Hartree): -422.979447
Internal energy at 298.15 K (Hartree): -422.96986
Enthalpy at 298.15 K (Hartree): -422.968915
Free energy at 298.15 K (Hartree): -423.013329
Heat capacity at 298.15 K (cal/mol K): 36.383
Atomization energy at 0 K (kcal/mol): -1832.4235438951
Atomization energy at 298.15 K (kcal/mol): -1843.294509811
Atomization enthalpy at 298.15 K (kcal/mol): -1853.96279032
Atomization free energy at 298.15 K (kcal/mol): -1704.173881984