Molecule SMILES: CC12C3OC1C3OC2=O
Rotational constants A, B, C (GHz): 2.92816, 1.94297, 1.34742
Dipole moment mu (Debye): 2.2243
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2546
LUMO energy (Hartree): -0.0126
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 908.6224
Zero-point vibrational energy (Hartree): 0.112397
Internal energy at 0 K (Hartree): -457.733115
Internal energy at 298.15 K (Hartree): -457.726239
Enthalpy at 298.15 K (Hartree): -457.725295
Free energy at 298.15 K (Hartree): -457.764251
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1541.8573839721
Atomization energy at 298.15 K (kcal/mol): -1550.8746883021
Atomization enthalpy at 298.15 K (kcal/mol): -1559.1716123
Atomization free energy at 298.15 K (kcal/mol): -1438.370482219