Molecule SMILES: OC1C2(O)CC1(O)C=C2
Rotational constants A, B, C (GHz): 2.46225, 1.78885, 1.31511
Dipole moment mu (Debye): 3.6842
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 981.7777
Zero-point vibrational energy (Hartree): 0.133789
Internal energy at 0 K (Hartree): -458.914097
Internal energy at 298.15 K (Hartree): -458.905588
Enthalpy at 298.15 K (Hartree): -458.904643
Free energy at 298.15 K (Hartree): -458.946418
Heat capacity at 298.15 K (cal/mol K): 33.609
Atomization energy at 0 K (kcal/mol): -1655.0825978961
Atomization energy at 298.15 K (kcal/mol): -1664.8522855171
Atomization enthalpy at 298.15 K (kcal/mol): -1674.3345740161
Atomization free energy at 298.15 K (kcal/mol): -1538.968332536