Molecule SMILES: CC12OCOC3C1OC23
Rotational constants A, B, C (GHz): 2.75888, 2.07067, 1.40279
Dipole moment mu (Debye): 0.9652
Isotropic polarizability alpha (Bohr^3): 66.89
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 916.8082
Zero-point vibrational energy (Hartree): 0.136383
Internal energy at 0 K (Hartree): -458.892819
Internal energy at 298.15 K (Hartree): -458.885895
Enthalpy at 298.15 K (Hartree): -458.884951
Free energy at 298.15 K (Hartree): -458.923737
Heat capacity at 298.15 K (cal/mol K): 28.183
Atomization energy at 0 K (kcal/mol): -1641.7304613941
Atomization energy at 298.15 K (kcal/mol): -1652.49475078
Atomization enthalpy at 298.15 K (kcal/mol): -1661.977666788
Atomization free energy at 298.15 K (kcal/mol): -1524.735800907