Molecule SMILES: C1OC2C3CC12COC3
Rotational constants A, B, C (GHz): 2.82383, 1.77374, 1.57981
Dipole moment mu (Debye): 2.7381
Isotropic polarizability alpha (Bohr^3): 75.64
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0493
HOMO-LUMO gap (Hartree): 0.289
Electronic spatial extent r2 (Bohr^2): 934.5581
Zero-point vibrational energy (Hartree): 0.161331
Internal energy at 0 K (Hartree): -422.900237
Internal energy at 298.15 K (Hartree): -422.89336
Enthalpy at 298.15 K (Hartree): -422.892416
Free energy at 298.15 K (Hartree): -422.931201
Heat capacity at 298.15 K (cal/mol K): 28.475
Atomization energy at 0 K (kcal/mol): -1782.7185560051
Atomization energy at 298.15 K (kcal/mol): -1795.290071311
Atomization enthalpy at 298.15 K (kcal/mol): -1805.958979329
Atomization free energy at 298.15 K (kcal/mol): -1652.6378228321