Molecule SMILES: OC12C3C4OC1C2(O)C34
Rotational constants A, B, C (GHz): 2.44624, 1.99676, 1.62488
Dipole moment mu (Debye): 1.2973
Isotropic polarizability alpha (Bohr^3): 62.68
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 869.0689
Zero-point vibrational energy (Hartree): 0.111933
Internal energy at 0 K (Hartree): -457.679725
Internal energy at 298.15 K (Hartree): -457.67273
Enthalpy at 298.15 K (Hartree): -457.671786
Free energy at 298.15 K (Hartree): -457.710682
Heat capacity at 298.15 K (cal/mol K): 28.459
Atomization energy at 0 K (kcal/mol): -1508.3546784621
Atomization energy at 298.15 K (kcal/mol): -1517.297309221
Atomization enthalpy at 298.15 K (kcal/mol): -1525.594233219
Atomization free energy at 298.15 K (kcal/mol): -1404.7554525981