Molecule SMILES: OC1CC(CC1O)C#C
Rotational constants A, B, C (GHz): 3.20709, 1.08168, 0.91613
Dipole moment mu (Debye): 1.1899
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0495
HOMO-LUMO gap (Hartree): 0.3013
Electronic spatial extent r2 (Bohr^2): 1290.6774
Zero-point vibrational energy (Hartree): 0.158091
Internal energy at 0 K (Hartree): -422.994061
Internal energy at 298.15 K (Hartree): -422.984672
Enthalpy at 298.15 K (Hartree): -422.983728
Free energy at 298.15 K (Hartree): -423.028468
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -1841.5939604211
Atomization energy at 298.15 K (kcal/mol): -1852.5891731191
Atomization enthalpy at 298.15 K (kcal/mol): -1863.258081137
Atomization free energy at 298.15 K (kcal/mol): -1713.6737407351