Molecule SMILES: C1OC11C2OC1C21CO1
Rotational constants A, B, C (GHz): 3.55475, 1.46827, 1.1961
Dipole moment mu (Debye): 1.8752
Isotropic polarizability alpha (Bohr^3): 65.87
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1006.6564
Zero-point vibrational energy (Hartree): 0.110828
Internal energy at 0 K (Hartree): -457.617946
Internal energy at 298.15 K (Hartree): -457.610907
Enthalpy at 298.15 K (Hartree): -457.609963
Free energy at 298.15 K (Hartree): -457.649354
Heat capacity at 298.15 K (cal/mol K): 27.572
Atomization energy at 0 K (kcal/mol): -1469.5877999511
Atomization energy at 298.15 K (kcal/mol): -1478.502820314
Atomization enthalpy at 298.15 K (kcal/mol): -1486.799744312
Atomization free energy at 298.15 K (kcal/mol): -1366.2715806461