Molecule SMILES: CC12C=CC3OC1C2O3
Rotational constants A, B, C (GHz): 3.05803, 1.89153, 1.61832
Dipole moment mu (Debye): 1.6026
Isotropic polarizability alpha (Bohr^3): 71.13
HOMO energy (Hartree): -0.2304
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2358
Electronic spatial extent r2 (Bohr^2): 887.2692
Zero-point vibrational energy (Hartree): 0.137435
Internal energy at 0 K (Hartree): -421.818525
Internal energy at 298.15 K (Hartree): -421.811837
Enthalpy at 298.15 K (Hartree): -421.810893
Free energy at 298.15 K (Hartree): -421.849133
Heat capacity at 298.15 K (cal/mol K): 27.862
Atomization energy at 0 K (kcal/mol): -1731.7861605111
Atomization energy at 298.15 K (kcal/mol): -1742.6991695301
Atomization enthalpy at 298.15 K (kcal/mol): -1752.1820855381
Atomization free energy at 298.15 K (kcal/mol): -1614.8529959061