Molecule SMILES: CC1C(CO)C1(O)C#C
Rotational constants A, B, C (GHz): 2.00407, 1.37398, 1.03462
Dipole moment mu (Debye): 2.8193
Isotropic polarizability alpha (Bohr^3): 79.27
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.265
Electronic spatial extent r2 (Bohr^2): 1244.895
Zero-point vibrational energy (Hartree): 0.156073
Internal energy at 0 K (Hartree): -422.969447
Internal energy at 298.15 K (Hartree): -422.959241
Enthalpy at 298.15 K (Hartree): -422.958297
Free energy at 298.15 K (Hartree): -423.004309
Heat capacity at 298.15 K (cal/mol K): 37.721
Atomization energy at 0 K (kcal/mol): -1826.1484538951
Atomization energy at 298.15 K (kcal/mol): -1836.6309917401
Atomization enthalpy at 298.15 K (kcal/mol): -1847.2998997581
Atomization free energy at 298.15 K (kcal/mol): -1698.513750804