Molecule SMILES: CC1C(O)CC1(O)C#C
Rotational constants A, B, C (GHz): 2.73051, 1.26875, 1.13298
Dipole moment mu (Debye): 2.2479
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1164.0489
Zero-point vibrational energy (Hartree): 0.156472
Internal energy at 0 K (Hartree): -422.978703
Internal energy at 298.15 K (Hartree): -422.969113
Enthalpy at 298.15 K (Hartree): -422.968168
Free energy at 298.15 K (Hartree): -423.012444
Heat capacity at 298.15 K (cal/mol K): 36.807
Atomization energy at 0 K (kcal/mol): -1831.9566771991
Atomization energy at 298.15 K (kcal/mol): -1842.825760588
Atomization enthalpy at 298.15 K (kcal/mol): -1853.494041097
Atomization free energy at 298.15 K (kcal/mol): -1703.618536519