Molecule SMILES: C#CCC1COC1
Rotational constants A, B, C (GHz): 7.46815, 1.50703, 1.34761
Dipole moment mu (Debye): 1.4936
Isotropic polarizability alpha (Bohr^3): 62.1
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 875.4879
Zero-point vibrational energy (Hartree): 0.124159
Internal energy at 0 K (Hartree): -308.459001
Internal energy at 298.15 K (Hartree): -308.451696
Enthalpy at 298.15 K (Hartree): -308.450752
Free energy at 298.15 K (Hartree): -308.491322
Heat capacity at 298.15 K (cal/mol K): 25.587
Atomization energy at 0 K (kcal/mol): -1450.553569454
Atomization energy at 298.15 K (kcal/mol): -1459.3016724231
Atomization enthalpy at 298.15 K (kcal/mol): -1467.599851439
Atomization free energy at 298.15 K (kcal/mol): -1353.2055882481