Molecule SMILES: C1OCC23C1C1C2OC31
Rotational constants A, B, C (GHz): 3.86355, 1.60138, 1.38074
Dipole moment mu (Debye): 1.5134
Isotropic polarizability alpha (Bohr^3): 71.16
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3077
Electronic spatial extent r2 (Bohr^2): 932.6287
Zero-point vibrational energy (Hartree): 0.137247
Internal energy at 0 K (Hartree): -421.701843
Internal energy at 298.15 K (Hartree): -421.695385
Enthalpy at 298.15 K (Hartree): -421.694441
Free energy at 298.15 K (Hartree): -421.732718
Heat capacity at 298.15 K (cal/mol K): 26.247
Atomization energy at 0 K (kcal/mol): -1658.5671553731
Atomization energy at 298.15 K (kcal/mol): -1669.6244914621
Atomization enthalpy at 298.15 K (kcal/mol): -1679.10740747
Atomization free energy at 298.15 K (kcal/mol): -1541.8015356711