Molecule SMILES: O=C1OC2CC3OC2C13
Rotational constants A, B, C (GHz): 3.57932, 1.68949, 1.51415
Dipole moment mu (Debye): 2.8155
Isotropic polarizability alpha (Bohr^3): 62.9
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 868.0242
Zero-point vibrational energy (Hartree): 0.11572
Internal energy at 0 K (Hartree): -457.775183
Internal energy at 298.15 K (Hartree): -457.769383
Enthalpy at 298.15 K (Hartree): -457.768438
Free energy at 298.15 K (Hartree): -457.805322
Heat capacity at 298.15 K (cal/mol K): 24.079
Atomization energy at 0 K (kcal/mol): -1568.2554325841
Atomization energy at 298.15 K (kcal/mol): -1577.9479365981
Atomization enthalpy at 298.15 K (kcal/mol): -1586.244233087
Atomization free energy at 298.15 K (kcal/mol): -1464.142904358