Molecule SMILES: OC1CCC(OC1)C#C
Rotational constants A, B, C (GHz): 4.45611, 0.95757, 0.82657
Dipole moment mu (Debye): 0.5921
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0361
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 1367.8621
Zero-point vibrational energy (Hartree): 0.158851
Internal energy at 0 K (Hartree): -422.993867
Internal energy at 298.15 K (Hartree): -422.985093
Enthalpy at 298.15 K (Hartree): -422.984149
Free energy at 298.15 K (Hartree): -423.027036
Heat capacity at 298.15 K (cal/mol K): 33.887
Atomization energy at 0 K (kcal/mol): -1841.4722236751
Atomization energy at 298.15 K (kcal/mol): -1852.853354408
Atomization enthalpy at 298.15 K (kcal/mol): -1863.522262426
Atomization free energy at 298.15 K (kcal/mol): -1712.775147847