Molecule SMILES: C#CC12COC1COC2
Rotational constants A, B, C (GHz): 2.41246, 1.67675, 1.26295
Dipole moment mu (Debye): 1.0933
Isotropic polarizability alpha (Bohr^3): 73.73
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 1029.9186
Zero-point vibrational energy (Hartree): 0.136098
Internal energy at 0 K (Hartree): -421.768044
Internal energy at 298.15 K (Hartree): -421.760201
Enthalpy at 298.15 K (Hartree): -421.759257
Free energy at 298.15 K (Hartree): -421.800574
Heat capacity at 298.15 K (cal/mol K): 29.848
Atomization energy at 0 K (kcal/mol): -1700.108878682
Atomization energy at 298.15 K (kcal/mol): -1710.297114806
Atomization enthalpy at 298.15 K (kcal/mol): -1719.780030814
Atomization free energy at 298.15 K (kcal/mol): -1584.381786375