Molecule SMILES: OCC#CC1COC1=O
Rotational constants A, B, C (GHz): 4.28584, 0.68038, 0.61867
Dipole moment mu (Debye): 3.4655
Isotropic polarizability alpha (Bohr^3): 71.67
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2588
Electronic spatial extent r2 (Bohr^2): 1726.9668
Zero-point vibrational energy (Hartree): 0.111131
Internal energy at 0 K (Hartree): -457.741249
Internal energy at 298.15 K (Hartree): -457.732134
Enthalpy at 298.15 K (Hartree): -457.731189
Free energy at 298.15 K (Hartree): -457.77751
Heat capacity at 298.15 K (cal/mol K): 30.797
Atomization energy at 0 K (kcal/mol): -1546.9615421781
Atomization energy at 298.15 K (kcal/mol): -1554.573853857
Atomization enthalpy at 298.15 K (kcal/mol): -1562.870150346
Atomization free energy at 298.15 K (kcal/mol): -1446.6906240501