Molecule SMILES: OCC12COC1C2C#C
Rotational constants A, B, C (GHz): 2.33252, 1.38758, 1.0808
Dipole moment mu (Debye): 1.3817
Isotropic polarizability alpha (Bohr^3): 74.89
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0394
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1155.886
Zero-point vibrational energy (Hartree): 0.134065
Internal energy at 0 K (Hartree): -421.734448
Internal energy at 298.15 K (Hartree): -421.72569
Enthalpy at 298.15 K (Hartree): -421.724746
Free energy at 298.15 K (Hartree): -421.768125
Heat capacity at 298.15 K (cal/mol K): 32.603
Atomization energy at 0 K (kcal/mol): -1679.027086318
Atomization energy at 298.15 K (kcal/mol): -1688.641151707
Atomization enthalpy at 298.15 K (kcal/mol): -1698.124067715
Atomization free energy at 298.15 K (kcal/mol): -1564.019746834