Molecule SMILES: OC12CC(CC=O)(C1)C2
Rotational constants A, B, C (GHz): 4.40968, 0.88619, 0.85834
Dipole moment mu (Debye): 2.4101
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1372.4806
Zero-point vibrational energy (Hartree): 0.157675
Internal energy at 0 K (Hartree): -422.988231
Internal energy at 298.15 K (Hartree): -422.979473
Enthalpy at 298.15 K (Hartree): -422.978529
Free energy at 298.15 K (Hartree): -423.022497
Heat capacity at 298.15 K (cal/mol K): 32.898
Atomization energy at 0 K (kcal/mol): -1837.9355829511
Atomization energy at 298.15 K (kcal/mol): -1849.326753828
Atomization enthalpy at 298.15 K (kcal/mol): -1859.995661846
Atomization free energy at 298.15 K (kcal/mol): -1709.926884496