Molecule SMILES: C#CC1OCOC11CC1
Rotational constants A, B, C (GHz): 2.30373, 1.76721, 1.16021
Dipole moment mu (Debye): 1.2723
Isotropic polarizability alpha (Bohr^3): 73.42
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1063.141
Zero-point vibrational energy (Hartree): 0.134821
Internal energy at 0 K (Hartree): -421.765982
Internal energy at 298.15 K (Hartree): -421.757784
Enthalpy at 298.15 K (Hartree): -421.756839
Free energy at 298.15 K (Hartree): -421.799212
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1698.8149551241
Atomization energy at 298.15 K (kcal/mol): -1708.780425553
Atomization enthalpy at 298.15 K (kcal/mol): -1718.262714052
Atomization free energy at 298.15 K (kcal/mol): -1583.527119117