Molecule SMILES: OC1CC(O)(C=O)C=C1
Rotational constants A, B, C (GHz): 2.37919, 1.61845, 1.28396
Dipole moment mu (Debye): 3.3297
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 1024.868
Zero-point vibrational energy (Hartree): 0.134747
Internal energy at 0 K (Hartree): -458.975268
Internal energy at 298.15 K (Hartree): -458.966818
Enthalpy at 298.15 K (Hartree): -458.965874
Free energy at 298.15 K (Hartree): -459.007987
Heat capacity at 298.15 K (cal/mol K): 32.344
Atomization energy at 0 K (kcal/mol): -1693.4679509351
Atomization energy at 298.15 K (kcal/mol): -1703.274661587
Atomization enthalpy at 298.15 K (kcal/mol): -1712.757577595
Atomization free energy at 298.15 K (kcal/mol): -1577.603434157