Molecule SMILES: CC12COC(CO1)C=C2
Rotational constants A, B, C (GHz): 2.69548, 1.73346, 1.72758
Dipole moment mu (Debye): 1.1692
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 932.2647
Zero-point vibrational energy (Hartree): 0.160718
Internal energy at 0 K (Hartree): -423.027873
Internal energy at 298.15 K (Hartree): -423.020474
Enthalpy at 298.15 K (Hartree): -423.01953
Free energy at 298.15 K (Hartree): -423.059068
Heat capacity at 298.15 K (cal/mol K): 30.351
Atomization energy at 0 K (kcal/mol): -1862.8112947291
Atomization energy at 298.15 K (kcal/mol): -1875.055250337
Atomization enthalpy at 298.15 K (kcal/mol): -1885.724158355
Atomization free energy at 298.15 K (kcal/mol): -1732.8755161351