Molecule SMILES: CC(O)C12OC1CC=C2
Rotational constants A, B, C (GHz): 3.31721, 1.33363, 1.0909
Dipole moment mu (Debye): 1.9962
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1148.7114
Zero-point vibrational energy (Hartree): 0.158788
Internal energy at 0 K (Hartree): -423.018883
Internal energy at 298.15 K (Hartree): -423.010546
Enthalpy at 298.15 K (Hartree): -423.009602
Free energy at 298.15 K (Hartree): -423.051587
Heat capacity at 298.15 K (cal/mol K): 32.699
Atomization energy at 0 K (kcal/mol): -1857.1699888191
Atomization energy at 298.15 K (kcal/mol): -1868.825340985
Atomization enthalpy at 298.15 K (kcal/mol): -1879.494249003
Atomization free energy at 298.15 K (kcal/mol): -1728.181121306