Molecule SMILES: COC1C2C1C(=O)C2O
Rotational constants A, B, C (GHz): 2.91834, 1.24785, 1.08785
Dipole moment mu (Debye): 2.938
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 1159.9069
Zero-point vibrational energy (Hartree): 0.133897
Internal energy at 0 K (Hartree): -458.927775
Internal energy at 298.15 K (Hartree): -458.918887
Enthalpy at 298.15 K (Hartree): -458.917943
Free energy at 298.15 K (Hartree): -458.961925
Heat capacity at 298.15 K (cal/mol K): 32.026
Atomization energy at 0 K (kcal/mol): -1663.6656659981
Atomization energy at 298.15 K (kcal/mol): -1673.197527708
Atomization enthalpy at 298.15 K (kcal/mol): -1682.680443716
Atomization free energy at 298.15 K (kcal/mol): -1548.699114599