Molecule SMILES: O=C1OC2CC3C2OC13
Rotational constants A, B, C (GHz): 2.99157, 1.95402, 1.65332
Dipole moment mu (Debye): 4.7275
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2414
Electronic spatial extent r2 (Bohr^2): 837.4201
Zero-point vibrational energy (Hartree): 0.114961
Internal energy at 0 K (Hartree): -457.751012
Internal energy at 298.15 K (Hartree): -457.745035
Enthalpy at 298.15 K (Hartree): -457.744091
Free energy at 298.15 K (Hartree): -457.781291
Heat capacity at 298.15 K (cal/mol K): 24.544
Atomization energy at 0 K (kcal/mol): -1553.0879125451
Atomization energy at 298.15 K (kcal/mol): -1562.6693474661
Atomization enthalpy at 298.15 K (kcal/mol): -1570.966271464
Atomization free energy at 298.15 K (kcal/mol): -1449.0632355791