Molecule SMILES: OC1C2OCOC12C#C
Rotational constants A, B, C (GHz): 2.65113, 1.55175, 1.25882
Dipole moment mu (Debye): 1.7888
Isotropic polarizability alpha (Bohr^3): 68
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1011.4017
Zero-point vibrational energy (Hartree): 0.110985
Internal energy at 0 K (Hartree): -457.686544
Internal energy at 298.15 K (Hartree): -457.678583
Enthalpy at 298.15 K (Hartree): -457.677638
Free energy at 298.15 K (Hartree): -457.718905
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1512.6336623331
Atomization energy at 298.15 K (kcal/mol): -1520.970119398
Atomization enthalpy at 298.15 K (kcal/mol): -1529.266415887
Atomization free energy at 298.15 K (kcal/mol): -1409.915459105