Molecule SMILES: CC#CC1OCCC1O
Rotational constants A, B, C (GHz): 2.45157, 1.12751, 0.93258
Dipole moment mu (Debye): 1.9158
Isotropic polarizability alpha (Bohr^3): 79.34
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2818
Electronic spatial extent r2 (Bohr^2): 1351.6286
Zero-point vibrational energy (Hartree): 0.158384
Internal energy at 0 K (Hartree): -423.002813
Internal energy at 298.15 K (Hartree): -422.993045
Enthalpy at 298.15 K (Hartree): -422.992101
Free energy at 298.15 K (Hartree): -423.039637
Heat capacity at 298.15 K (cal/mol K): 34.134
Atomization energy at 0 K (kcal/mol): -1847.0859191891
Atomization energy at 298.15 K (kcal/mol): -1857.843305976
Atomization enthalpy at 298.15 K (kcal/mol): -1868.512213994
Atomization free energy at 298.15 K (kcal/mol): -1720.6823887561