Molecule SMILES: Cn1c(coc1=O)C#C
Rotational constants A, B, C (GHz): 3.45052, 1.35422, 0.97854
Dipole moment mu (Debye): 4.2649
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.1881
Electronic spatial extent r2 (Bohr^2): 1118.0486
Zero-point vibrational energy (Hartree): 0.10004
Internal energy at 0 K (Hartree): -436.70798
Internal energy at 298.15 K (Hartree): -436.699662
Enthalpy at 298.15 K (Hartree): -436.698718
Free energy at 298.15 K (Hartree): -436.741167
Heat capacity at 298.15 K (cal/mol K): 29.935
Atomization energy at 0 K (kcal/mol): -1514.1566266761
Atomization energy at 298.15 K (kcal/mol): -1521.380510284
Atomization enthalpy at 298.15 K (kcal/mol): -1529.084438277
Atomization free energy at 298.15 K (kcal/mol): -1418.590143521