Molecule SMILES: OC(C#C)C1CCOC1
Rotational constants A, B, C (GHz): 2.95028, 1.13, 0.87222
Dipole moment mu (Debye): 1.3286
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1314.4665
Zero-point vibrational energy (Hartree): 0.158567
Internal energy at 0 K (Hartree): -422.986752
Internal energy at 298.15 K (Hartree): -422.977514
Enthalpy at 298.15 K (Hartree): -422.97657
Free energy at 298.15 K (Hartree): -423.02161
Heat capacity at 298.15 K (cal/mol K): 33.934
Atomization energy at 0 K (kcal/mol): -1837.0074971401
Atomization energy at 298.15 K (kcal/mol): -1848.0974636971
Atomization enthalpy at 298.15 K (kcal/mol): -1858.766371715
Atomization free energy at 298.15 K (kcal/mol): -1709.3702840131