Molecule SMILES: C#CC1C2OC1C1OC21
Rotational constants A, B, C (GHz): 4.26409, 1.32715, 1.24883
Dipole moment mu (Debye): 0.581
Isotropic polarizability alpha (Bohr^3): 69.56
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2825
Electronic spatial extent r2 (Bohr^2): 998.8818
Zero-point vibrational energy (Hartree): 0.112287
Internal energy at 0 K (Hartree): -420.516356
Internal energy at 298.15 K (Hartree): -420.509582
Enthalpy at 298.15 K (Hartree): -420.508637
Free energy at 298.15 K (Hartree): -420.547391
Heat capacity at 298.15 K (cal/mol K): 27.451
Atomization energy at 0 K (kcal/mol): -1542.515013404
Atomization energy at 298.15 K (kcal/mol): -1551.5969511611
Atomization enthalpy at 298.15 K (kcal/mol): -1559.8932476501
Atomization free energy at 298.15 K (kcal/mol): -1439.220756914