Molecule SMILES: OCC(OC1CC1)C#C
Rotational constants A, B, C (GHz): 2.83683, 1.07427, 0.88163
Dipole moment mu (Debye): 2.1195
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1355.2485
Zero-point vibrational energy (Hartree): 0.156439
Internal energy at 0 K (Hartree): -422.951288
Internal energy at 298.15 K (Hartree): -422.941607
Enthalpy at 298.15 K (Hartree): -422.940662
Free energy at 298.15 K (Hartree): -422.986399
Heat capacity at 298.15 K (cal/mol K): 35.657
Atomization energy at 0 K (kcal/mol): -1814.753517964
Atomization energy at 298.15 K (kcal/mol): -1825.565498034
Atomization enthalpy at 298.15 K (kcal/mol): -1836.233778543
Atomization free energy at 298.15 K (kcal/mol): -1687.275064614