Molecule SMILES: OC1CC2C(O)C(=O)C12
Rotational constants A, B, C (GHz): 2.2574, 1.70627, 1.52823
Dipole moment mu (Debye): 2.9465
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2007
Electronic spatial extent r2 (Bohr^2): 962.4441
Zero-point vibrational energy (Hartree): 0.135673
Internal energy at 0 K (Hartree): -458.938694
Internal energy at 298.15 K (Hartree): -458.930714
Enthalpy at 298.15 K (Hartree): -458.92977
Free energy at 298.15 K (Hartree): -458.971147
Heat capacity at 298.15 K (cal/mol K): 30.875
Atomization energy at 0 K (kcal/mol): -1670.5174367691
Atomization energy at 298.15 K (kcal/mol): -1680.6190766511
Atomization enthalpy at 298.15 K (kcal/mol): -1690.1019926591
Atomization free energy at 298.15 K (kcal/mol): -1554.486002597