Molecule SMILES: C#CC1OCCO1
Rotational constants A, B, C (GHz): 4.98972, 2.29076, 2.09826
Dipole moment mu (Debye): 1.533
Isotropic polarizability alpha (Bohr^3): 54.26
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2959
Electronic spatial extent r2 (Bohr^2): 659.2034
Zero-point vibrational energy (Hartree): 0.101605
Internal energy at 0 K (Hartree): -344.407598
Internal energy at 298.15 K (Hartree): -344.400944
Enthalpy at 298.15 K (Hartree): -344.4
Free energy at 298.15 K (Hartree): -344.439551
Heat capacity at 298.15 K (cal/mol K): 23.066
Atomization energy at 0 K (kcal/mol): -1281.9644914781
Atomization energy at 298.15 K (kcal/mol): -1289.343369809
Atomization enthalpy at 298.15 K (kcal/mol): -1296.455556815
Atomization free energy at 298.15 K (kcal/mol): -1197.50052506