Molecule SMILES: C1C2OCC3CC12CO3
Rotational constants A, B, C (GHz): 2.47155, 2.20047, 1.56625
Dipole moment mu (Debye): 1.0906
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0872
HOMO-LUMO gap (Hartree): 0.324
Electronic spatial extent r2 (Bohr^2): 905.9425
Zero-point vibrational energy (Hartree): 0.162571
Internal energy at 0 K (Hartree): -422.995506
Internal energy at 298.15 K (Hartree): -422.988909
Enthalpy at 298.15 K (Hartree): -422.987965
Free energy at 298.15 K (Hartree): -423.026008
Heat capacity at 298.15 K (cal/mol K): 28.145
Atomization energy at 0 K (kcal/mol): -1842.500710926
Atomization energy at 298.15 K (kcal/mol): -1855.2479287521
Atomization enthalpy at 298.15 K (kcal/mol): -1865.91683677
Atomization free energy at 298.15 K (kcal/mol): -1712.130068595