Molecule SMILES: O=C1C2C3OC4C3C1C24
Rotational constants A, B, C (GHz): 4.32062, 1.64066, 1.51919
Dipole moment mu (Debye): 2.2349
Isotropic polarizability alpha (Bohr^3): 67.36
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0117
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 853.7079
Zero-point vibrational energy (Hartree): 0.1151
Internal energy at 0 K (Hartree): -420.58019
Internal energy at 298.15 K (Hartree): -420.574588
Enthalpy at 298.15 K (Hartree): -420.573644
Free energy at 298.15 K (Hartree): -420.610105
Heat capacity at 298.15 K (cal/mol K): 23.663
Atomization energy at 0 K (kcal/mol): -1582.5714229101
Atomization energy at 298.15 K (kcal/mol): -1592.3888012151
Atomization enthalpy at 298.15 K (kcal/mol): -1600.685725213
Atomization free energy at 298.15 K (kcal/mol): -1478.57435634