Molecule SMILES: OC1COCC(C1)C#C
Rotational constants A, B, C (GHz): 2.40605, 1.33711, 1.08466
Dipole moment mu (Debye): 0.3409
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.294
Electronic spatial extent r2 (Bohr^2): 1180.3241
Zero-point vibrational energy (Hartree): 0.159205
Internal energy at 0 K (Hartree): -422.993849
Internal energy at 298.15 K (Hartree): -422.985111
Enthalpy at 298.15 K (Hartree): -422.984167
Free energy at 298.15 K (Hartree): -423.026997
Heat capacity at 298.15 K (cal/mol K): 33.69
Atomization energy at 0 K (kcal/mol): -1841.4609285131
Atomization energy at 298.15 K (kcal/mol): -1852.8646495701
Atomization enthalpy at 298.15 K (kcal/mol): -1863.533557588
Atomization free energy at 298.15 K (kcal/mol): -1712.750674996