Molecule SMILES: OC12CC1C(=O)C21CO1
Rotational constants A, B, C (GHz): 2.20631, 1.98699, 1.27553
Dipole moment mu (Debye): 2.7917
Isotropic polarizability alpha (Bohr^3): 67.44
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0275
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 975.1186
Zero-point vibrational energy (Hartree): 0.11104
Internal energy at 0 K (Hartree): -457.716049
Internal energy at 298.15 K (Hartree): -457.708316
Enthalpy at 298.15 K (Hartree): -457.707372
Free energy at 298.15 K (Hartree): -457.748185
Heat capacity at 298.15 K (cal/mol K): 29.524
Atomization energy at 0 K (kcal/mol): -1531.1483153781
Atomization energy at 298.15 K (kcal/mol): -1539.6278444951
Atomization enthalpy at 298.15 K (kcal/mol): -1547.9247684931
Atomization free energy at 298.15 K (kcal/mol): -1428.288922625