Molecule SMILES: COC12CC1(O)CC2=O
Rotational constants A, B, C (GHz): 2.21546, 1.62176, 1.11483
Dipole moment mu (Debye): 3.5987
Isotropic polarizability alpha (Bohr^3): 70.83
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): -0.0109
HOMO-LUMO gap (Hartree): 0.2209
Electronic spatial extent r2 (Bohr^2): 1113.9128
Zero-point vibrational energy (Hartree): 0.133025
Internal energy at 0 K (Hartree): -458.929553
Internal energy at 298.15 K (Hartree): -458.920447
Enthalpy at 298.15 K (Hartree): -458.919503
Free energy at 298.15 K (Hartree): -458.96358
Heat capacity at 298.15 K (cal/mol K): 33.081
Atomization energy at 0 K (kcal/mol): -1664.7813770001
Atomization energy at 298.15 K (kcal/mol): -1674.176441748
Atomization enthalpy at 298.15 K (kcal/mol): -1683.659357756
Atomization free energy at 298.15 K (kcal/mol): -1549.7376419941