Molecule SMILES: CC1CC2OC(=O)C2O1
Rotational constants A, B, C (GHz): 2.62156, 1.62002, 1.42762
Dipole moment mu (Debye): 4.0199
Isotropic polarizability alpha (Bohr^3): 66.86
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 980.0319
Zero-point vibrational energy (Hartree): 0.136836
Internal energy at 0 K (Hartree): -458.995879
Internal energy at 298.15 K (Hartree): -458.988291
Enthalpy at 298.15 K (Hartree): -458.987346
Free energy at 298.15 K (Hartree): -459.028114
Heat capacity at 298.15 K (cal/mol K): 28.879
Atomization energy at 0 K (kcal/mol): -1706.4015389341
Atomization energy at 298.15 K (kcal/mol): -1716.749162344
Atomization enthalpy at 298.15 K (kcal/mol): -1726.2314508431
Atomization free energy at 298.15 K (kcal/mol): -1590.2333078