Molecule SMILES: CC12OC1(CC2O)C=O
Rotational constants A, B, C (GHz): 3.0706, 1.31789, 1.08882
Dipole moment mu (Debye): 2.3478
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.214
Electronic spatial extent r2 (Bohr^2): 1121.2013
Zero-point vibrational energy (Hartree): 0.133053
Internal energy at 0 K (Hartree): -458.937279
Internal energy at 298.15 K (Hartree): -458.928426
Enthalpy at 298.15 K (Hartree): -458.927482
Free energy at 298.15 K (Hartree): -458.970797
Heat capacity at 298.15 K (cal/mol K): 32.572
Atomization energy at 0 K (kcal/mol): -1669.6295115341
Atomization energy at 298.15 K (kcal/mol): -1679.1833360591
Atomization enthalpy at 298.15 K (kcal/mol): -1688.666252067
Atomization free energy at 298.15 K (kcal/mol): -1554.266374447