Molecule SMILES: OC12C3OC(C13)C21CO1
Rotational constants A, B, C (GHz): 2.64266, 1.95679, 1.42622
Dipole moment mu (Debye): 0.9392
Isotropic polarizability alpha (Bohr^3): 63.94
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): 0.0552
HOMO-LUMO gap (Hartree): 0.2867
Electronic spatial extent r2 (Bohr^2): 903.4551
Zero-point vibrational energy (Hartree): 0.111354
Internal energy at 0 K (Hartree): -457.648561
Internal energy at 298.15 K (Hartree): -457.641544
Enthalpy at 298.15 K (Hartree): -457.6406
Free energy at 298.15 K (Hartree): -457.679736
Heat capacity at 298.15 K (cal/mol K): 27.973
Atomization energy at 0 K (kcal/mol): -1488.798987986
Atomization energy at 298.15 K (kcal/mol): -1497.7278135471
Atomization enthalpy at 298.15 K (kcal/mol): -1506.024737545
Atomization free energy at 298.15 K (kcal/mol): -1385.336559084