Molecule SMILES: OCC(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.45383, 1.86819, 1.19206
Dipole moment mu (Debye): 1.0811
Isotropic polarizability alpha (Bohr^3): 65.97
HOMO energy (Hartree): -0.2573
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.3051
Electronic spatial extent r2 (Bohr^2): 1005.8903
Zero-point vibrational energy (Hartree): 0.127967
Internal energy at 0 K (Hartree): -383.670148
Internal energy at 298.15 K (Hartree): -383.661415
Enthalpy at 298.15 K (Hartree): -383.660471
Free energy at 298.15 K (Hartree): -383.703674
Heat capacity at 298.15 K (cal/mol K): 30.999
Atomization energy at 0 K (kcal/mol): -1542.526308566
Atomization energy at 298.15 K (kcal/mol): -1551.2668814271
Atomization enthalpy at 298.15 K (kcal/mol): -1560.157428939
Atomization free energy at 298.15 K (kcal/mol): -1436.551333628