Molecule SMILES: CC1(OCCC1O)C#C
Rotational constants A, B, C (GHz): 2.24367, 1.54678, 1.32583
Dipole moment mu (Debye): 2.6843
Isotropic polarizability alpha (Bohr^3): 76.72
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.044
HOMO-LUMO gap (Hartree): 0.2912
Electronic spatial extent r2 (Bohr^2): 1079.958
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -422.99441
Internal energy at 298.15 K (Hartree): -422.984949
Enthalpy at 298.15 K (Hartree): -422.984005
Free energy at 298.15 K (Hartree): -423.028419
Heat capacity at 298.15 K (cal/mol K): 35.535
Atomization energy at 0 K (kcal/mol): -1841.8129610621
Atomization energy at 298.15 K (kcal/mol): -1852.7629931121
Atomization enthalpy at 298.15 K (kcal/mol): -1863.43190113
Atomization free energy at 298.15 K (kcal/mol): -1713.6429927941