Molecule SMILES: OC1CCOC(C1)C#C
Rotational constants A, B, C (GHz): 2.42914, 1.33262, 1.09402
Dipole moment mu (Debye): 1.7782
Isotropic polarizability alpha (Bohr^3): 76.48
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2924
Electronic spatial extent r2 (Bohr^2): 1175.014
Zero-point vibrational energy (Hartree): 0.159233
Internal energy at 0 K (Hartree): -422.994926
Internal energy at 298.15 K (Hartree): -422.986244
Enthalpy at 298.15 K (Hartree): -422.9853
Free energy at 298.15 K (Hartree): -423.027967
Heat capacity at 298.15 K (cal/mol K): 33.692
Atomization energy at 0 K (kcal/mol): -1842.1367557061
Atomization energy at 298.15 K (kcal/mol): -1853.5756172671
Atomization enthalpy at 298.15 K (kcal/mol): -1864.244525285
Atomization free energy at 298.15 K (kcal/mol): -1713.359358726