Molecule SMILES: OCC(O)C#CC1CO1
Rotational constants A, B, C (GHz): 4.58684, 0.59905, 0.5658
Dipole moment mu (Debye): 2.6028
Isotropic polarizability alpha (Bohr^3): 76.03
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2652
Electronic spatial extent r2 (Bohr^2): 1913.5253
Zero-point vibrational energy (Hartree): 0.133769
Internal energy at 0 K (Hartree): -458.892287
Internal energy at 298.15 K (Hartree): -458.882574
Enthalpy at 298.15 K (Hartree): -458.88163
Free energy at 298.15 K (Hartree): -458.928852
Heat capacity at 298.15 K (cal/mol K): 33.949
Atomization energy at 0 K (kcal/mol): -1641.3966266061
Atomization energy at 298.15 K (kcal/mol): -1650.410793391
Atomization enthalpy at 298.15 K (kcal/mol): -1659.893709399
Atomization free energy at 298.15 K (kcal/mol): -1527.945509442