Molecule SMILES: C#CC1OC2COC12
Rotational constants A, B, C (GHz): 4.01722, 1.87894, 1.59553
Dipole moment mu (Debye): 1.2725
Isotropic polarizability alpha (Bohr^3): 62.95
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 811.326
Zero-point vibrational energy (Hartree): 0.106386
Internal energy at 0 K (Hartree): -382.44838
Internal energy at 298.15 K (Hartree): -382.441602
Enthalpy at 298.15 K (Hartree): -382.440658
Free energy at 298.15 K (Hartree): -382.479533
Heat capacity at 298.15 K (cal/mol K): 25.386
Atomization energy at 0 K (kcal/mol): -1403.707512568
Atomization energy at 298.15 K (kcal/mol): -1411.897760036
Atomization enthalpy at 298.15 K (kcal/mol): -1419.602315538
Atomization free energy at 298.15 K (kcal/mol): -1309.614420545