Molecule SMILES: C#CC1C2C3OC1OC23
Rotational constants A, B, C (GHz): 3.88728, 1.47145, 1.44701
Dipole moment mu (Debye): 1.616
Isotropic polarizability alpha (Bohr^3): 68.29
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0445
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 924.0352
Zero-point vibrational energy (Hartree): 0.113756
Internal energy at 0 K (Hartree): -420.571327
Internal energy at 298.15 K (Hartree): -420.564856
Enthalpy at 298.15 K (Hartree): -420.563912
Free energy at 298.15 K (Hartree): -420.602158
Heat capacity at 298.15 K (cal/mol K): 26.363
Atomization energy at 0 K (kcal/mol): -1577.0098106431
Atomization energy at 298.15 K (kcal/mol): -1586.2818836271
Atomization enthalpy at 298.15 K (kcal/mol): -1594.5788076251
Atomization free energy at 298.15 K (kcal/mol): -1473.587542317