Molecule SMILES: OCC1CC(C#C)C1O
Rotational constants A, B, C (GHz): 2.20931, 1.22459, 1.12854
Dipole moment mu (Debye): 1.3019
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1209.5879
Zero-point vibrational energy (Hartree): 0.157464
Internal energy at 0 K (Hartree): -422.970957
Internal energy at 298.15 K (Hartree): -422.961376
Enthalpy at 298.15 K (Hartree): -422.960431
Free energy at 298.15 K (Hartree): -423.005396
Heat capacity at 298.15 K (cal/mol K): 35.719
Atomization energy at 0 K (kcal/mol): -1827.0959924851
Atomization energy at 298.15 K (kcal/mol): -1837.970723455
Atomization enthalpy at 298.15 K (kcal/mol): -1848.639003964
Atomization free energy at 298.15 K (kcal/mol): -1699.1958530871