Molecule SMILES: CC(=O)OC1(CC1)C=O
Rotational constants A, B, C (GHz): 2.4438, 1.38593, 1.13461
Dipole moment mu (Debye): 3.2856
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2331
Electronic spatial extent r2 (Bohr^2): 1149.3284
Zero-point vibrational energy (Hartree): 0.132322
Internal energy at 0 K (Hartree): -458.99526
Internal energy at 298.15 K (Hartree): -458.985891
Enthalpy at 298.15 K (Hartree): -458.984947
Free energy at 298.15 K (Hartree): -459.030058
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1706.0131108631
Atomization energy at 298.15 K (kcal/mol): -1715.243140744
Atomization enthalpy at 298.15 K (kcal/mol): -1724.726056752
Atomization free energy at 298.15 K (kcal/mol): -1591.453185296