Molecule SMILES: OC(C#C)C1CC2OC12
Rotational constants A, B, C (GHz): 2.99252, 1.2264, 0.98105
Dipole moment mu (Debye): 2.8129
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 1198.3834
Zero-point vibrational energy (Hartree): 0.133819
Internal energy at 0 K (Hartree): -421.738905
Internal energy at 298.15 K (Hartree): -421.730258
Enthalpy at 298.15 K (Hartree): -421.729314
Free energy at 298.15 K (Hartree): -421.772499
Heat capacity at 298.15 K (cal/mol K): 32.454
Atomization energy at 0 K (kcal/mol): -1681.8238939311
Atomization energy at 298.15 K (kcal/mol): -1691.5076128191
Atomization enthalpy at 298.15 K (kcal/mol): -1700.990528827
Atomization free energy at 298.15 K (kcal/mol): -1566.7644712