Molecule SMILES: CC12OC3C4OC1C2C34
Rotational constants A, B, C (GHz): 3.28269, 1.90855, 1.67291
Dipole moment mu (Debye): 1.7186
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.2821
Electronic spatial extent r2 (Bohr^2): 864.3677
Zero-point vibrational energy (Hartree): 0.137554
Internal energy at 0 K (Hartree): -421.796908
Internal energy at 298.15 K (Hartree): -421.79048
Enthalpy at 298.15 K (Hartree): -421.789535
Free energy at 298.15 K (Hartree): -421.827317
Heat capacity at 298.15 K (cal/mol K): 27.001
Atomization energy at 0 K (kcal/mol): -1718.221298458
Atomization energy at 298.15 K (kcal/mol): -1729.297459817
Atomization enthalpy at 298.15 K (kcal/mol): -1738.779748316
Atomization free energy at 298.15 K (kcal/mol): -1601.1632595621