Molecule SMILES: CC1C(O)C2OC12C=O
Rotational constants A, B, C (GHz): 2.97548, 1.30271, 1.08512
Dipole moment mu (Debye): 1.3478
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0454
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1126.9251
Zero-point vibrational energy (Hartree): 0.133426
Internal energy at 0 K (Hartree): -458.933138
Internal energy at 298.15 K (Hartree): -458.924336
Enthalpy at 298.15 K (Hartree): -458.923392
Free energy at 298.15 K (Hartree): -458.966775
Heat capacity at 298.15 K (cal/mol K): 32.199
Atomization energy at 0 K (kcal/mol): -1667.0309967651
Atomization energy at 298.15 K (kcal/mol): -1676.616824249
Atomization enthalpy at 298.15 K (kcal/mol): -1686.099740257
Atomization free energy at 298.15 K (kcal/mol): -1551.7425332491