Molecule SMILES: c1coc2c1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.53779, 1.65916, 1.12946
Dipole moment mu (Debye): 2.5965
Isotropic polarizability alpha (Bohr^3): 72.14
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): -0.0914
HOMO-LUMO gap (Hartree): 0.1258
Electronic spatial extent r2 (Bohr^2): 973.5423
Zero-point vibrational energy (Hartree): 0.091298
Internal energy at 0 K (Hartree): -419.461817
Internal energy at 298.15 K (Hartree): -419.455494
Enthalpy at 298.15 K (Hartree): -419.45455
Free energy at 298.15 K (Hartree): -419.492559
Heat capacity at 298.15 K (cal/mol K): 24.71
Atomization energy at 0 K (kcal/mol): -1508.6339199671
Atomization energy at 298.15 K (kcal/mol): -1516.2217587951
Atomization enthalpy at 298.15 K (kcal/mol): -1523.332690783
Atomization free energy at 298.15 K (kcal/mol): -1418.5267651121