Molecule SMILES: OCC1C2C3CC1OC23
Rotational constants A, B, C (GHz): 3.41869, 1.3001, 1.25672
Dipole moment mu (Debye): 1.9312
Isotropic polarizability alpha (Bohr^3): 72.63
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3052
Electronic spatial extent r2 (Bohr^2): 1069.8109
Zero-point vibrational energy (Hartree): 0.161949
Internal energy at 0 K (Hartree): -423.013487
Internal energy at 298.15 K (Hartree): -423.006246
Enthalpy at 298.15 K (Hartree): -423.005301
Free energy at 298.15 K (Hartree): -423.045265
Heat capacity at 298.15 K (cal/mol K): 29.291
Atomization energy at 0 K (kcal/mol): -1853.7839502551
Atomization energy at 298.15 K (kcal/mol): -1866.1270522851
Atomization enthalpy at 298.15 K (kcal/mol): -1876.795332794
Atomization free energy at 298.15 K (kcal/mol): -1724.2140094081