Molecule SMILES: OC1C2C(O)CC12C=O
Rotational constants A, B, C (GHz): 3.0483, 1.25511, 1.06175
Dipole moment mu (Debye): 3.3392
Isotropic polarizability alpha (Bohr^3): 70.72
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1136.3522
Zero-point vibrational energy (Hartree): 0.134999
Internal energy at 0 K (Hartree): -458.938407
Internal energy at 298.15 K (Hartree): -458.930066
Enthalpy at 298.15 K (Hartree): -458.929121
Free energy at 298.15 K (Hartree): -458.971228
Heat capacity at 298.15 K (cal/mol K): 31.78
Atomization energy at 0 K (kcal/mol): -1670.3373416861
Atomization energy at 298.15 K (kcal/mol): -1680.212450819
Atomization enthalpy at 298.15 K (kcal/mol): -1689.694739318
Atomization free energy at 298.15 K (kcal/mol): -1554.536830826