Molecule SMILES: OC1C2CC2(O)C1C=O
Rotational constants A, B, C (GHz): 2.4404, 1.593, 1.25224
Dipole moment mu (Debye): 3.3332
Isotropic polarizability alpha (Bohr^3): 68.68
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0415
HOMO-LUMO gap (Hartree): 0.2029
Electronic spatial extent r2 (Bohr^2): 1030.877
Zero-point vibrational energy (Hartree): 0.134613
Internal energy at 0 K (Hartree): -458.932054
Internal energy at 298.15 K (Hartree): -458.923746
Enthalpy at 298.15 K (Hartree): -458.922801
Free energy at 298.15 K (Hartree): -458.964679
Heat capacity at 298.15 K (cal/mol K): 31.951
Atomization energy at 0 K (kcal/mol): -1666.3507770091
Atomization energy at 298.15 K (kcal/mol): -1676.2465939391
Atomization enthalpy at 298.15 K (kcal/mol): -1685.728882438
Atomization free energy at 298.15 K (kcal/mol): -1550.427274385