Molecule SMILES: COC12CC1C(=O)C2O
Rotational constants A, B, C (GHz): 2.95138, 1.30671, 1.08754
Dipole moment mu (Debye): 2.3885
Isotropic polarizability alpha (Bohr^3): 69.77
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0202
HOMO-LUMO gap (Hartree): 0.215
Electronic spatial extent r2 (Bohr^2): 1136.1752
Zero-point vibrational energy (Hartree): 0.133434
Internal energy at 0 K (Hartree): -458.929509
Internal energy at 298.15 K (Hartree): -458.920456
Enthalpy at 298.15 K (Hartree): -458.919511
Free energy at 298.15 K (Hartree): -458.963578
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1664.7537666041
Atomization energy at 298.15 K (kcal/mol): -1674.182089329
Atomization enthalpy at 298.15 K (kcal/mol): -1683.664377828
Atomization free energy at 298.15 K (kcal/mol): -1549.7363869761