Molecule SMILES: OC1C2CC2OC1C#C
Rotational constants A, B, C (GHz): 2.37975, 1.69622, 1.36086
Dipole moment mu (Debye): 0.9691
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2676
Electronic spatial extent r2 (Bohr^2): 998.9064
Zero-point vibrational energy (Hartree): 0.135344
Internal energy at 0 K (Hartree): -421.766519
Internal energy at 298.15 K (Hartree): -421.758448
Enthalpy at 298.15 K (Hartree): -421.757504
Free energy at 298.15 K (Hartree): -421.798884
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1699.1519274571
Atomization energy at 298.15 K (kcal/mol): -1709.1970915291
Atomization enthalpy at 298.15 K (kcal/mol): -1718.680007537
Atomization free energy at 298.15 K (kcal/mol): -1583.321296165