Molecule SMILES: COC1C(O)C1(O)C=O
Rotational constants A, B, C (GHz): 2.17072, 1.36514, 1.15859
Dipole moment mu (Debye): 2.6202
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2143
Electronic spatial extent r2 (Bohr^2): 1142.6483
Zero-point vibrational energy (Hartree): 0.132455
Internal energy at 0 K (Hartree): -496.069615
Internal energy at 298.15 K (Hartree): -496.0601
Enthalpy at 298.15 K (Hartree): -496.059155
Free energy at 298.15 K (Hartree): -496.103819
Heat capacity at 298.15 K (cal/mol K): 34.291
Atomization energy at 0 K (kcal/mol): -1615.9956897951
Atomization energy at 298.15 K (kcal/mol): -1625.133475853
Atomization enthalpy at 298.15 K (kcal/mol): -1634.615764352
Atomization free energy at 298.15 K (kcal/mol): -1500.80700021