Molecule SMILES: OC1CCC(C#C)C1O
Rotational constants A, B, C (GHz): 1.9304, 1.65752, 1.37287
Dipole moment mu (Debye): 2.8555
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1072.2614
Zero-point vibrational energy (Hartree): 0.158248
Internal energy at 0 K (Hartree): -422.999043
Internal energy at 298.15 K (Hartree): -422.989608
Enthalpy at 298.15 K (Hartree): -422.988664
Free energy at 298.15 K (Hartree): -423.033373
Heat capacity at 298.15 K (cal/mol K): 35.214
Atomization energy at 0 K (kcal/mol): -1844.720210259
Atomization energy at 298.15 K (kcal/mol): -1855.686557543
Atomization enthalpy at 298.15 K (kcal/mol): -1866.355465561
Atomization free energy at 298.15 K (kcal/mol): -1716.7516723801