Molecule SMILES: C#CCC1C2OC1C=C2
Rotational constants A, B, C (GHz): 4.28555, 1.07264, 1.00943
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 77.43
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2361
Electronic spatial extent r2 (Bohr^2): 1199.853
Zero-point vibrational energy (Hartree): 0.13537
Internal energy at 0 K (Hartree): -384.601605
Internal energy at 298.15 K (Hartree): -384.593947
Enthalpy at 298.15 K (Hartree): -384.593003
Free energy at 298.15 K (Hartree): -384.634035
Heat capacity at 298.15 K (cal/mol K): 30.196
Atomization energy at 0 K (kcal/mol): -1732.3427609941
Atomization energy at 298.15 K (kcal/mol): -1742.6477137921
Atomization enthalpy at 298.15 K (kcal/mol): -1752.1306298
Atomization free energy at 298.15 K (kcal/mol): -1616.808941459