Molecule SMILES: OC12C3C4C1C4(O)C23
Rotational constants A, B, C (GHz): 4.77789, 1.82456, 1.74637
Dipole moment mu (Debye): 1.285
Isotropic polarizability alpha (Bohr^3): 60.51
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.2908
Electronic spatial extent r2 (Bohr^2): 766.4563
Zero-point vibrational energy (Hartree): 0.10555
Internal energy at 0 K (Hartree): -382.412281
Internal energy at 298.15 K (Hartree): -382.405805
Enthalpy at 298.15 K (Hartree): -382.404861
Free energy at 298.15 K (Hartree): -382.442299
Heat capacity at 298.15 K (cal/mol K): 26.47
Atomization energy at 0 K (kcal/mol): -1381.0550651771
Atomization energy at 298.15 K (kcal/mol): -1389.434820363
Atomization enthalpy at 298.15 K (kcal/mol): -1397.139375865
Atomization free energy at 298.15 K (kcal/mol): -1286.249750439