Molecule SMILES: C#CCC12COC1CO2
Rotational constants A, B, C (GHz): 3.48199, 1.19986, 1.06177
Dipole moment mu (Debye): 1.3968
Isotropic polarizability alpha (Bohr^3): 73.38
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2856
Electronic spatial extent r2 (Bohr^2): 1154.0192
Zero-point vibrational energy (Hartree): 0.134312
Internal energy at 0 K (Hartree): -421.742814
Internal energy at 298.15 K (Hartree): -421.734539
Enthalpy at 298.15 K (Hartree): -421.733595
Free energy at 298.15 K (Hartree): -421.776188
Heat capacity at 298.15 K (cal/mol K): 30.89
Atomization energy at 0 K (kcal/mol): -1684.2768266121
Atomization energy at 298.15 K (kcal/mol): -1694.193978848
Atomization enthalpy at 298.15 K (kcal/mol): -1703.676894856
Atomization free energy at 298.15 K (kcal/mol): -1569.079351901