Molecule SMILES: OC1C2C(C#C)C2C1O
Rotational constants A, B, C (GHz): 2.19703, 1.66702, 1.52972
Dipole moment mu (Debye): 2.1042
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 979.2306
Zero-point vibrational energy (Hartree): 0.134929
Internal energy at 0 K (Hartree): -421.75362
Internal energy at 298.15 K (Hartree): -421.745242
Enthalpy at 298.15 K (Hartree): -421.744298
Free energy at 298.15 K (Hartree): -421.786123
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1691.0576888661
Atomization energy at 298.15 K (kcal/mol): -1700.9102076751
Atomization enthalpy at 298.15 K (kcal/mol): -1710.393123683
Atomization free energy at 298.15 K (kcal/mol): -1575.3136538161