Molecule SMILES: OCC1C2COCC12
Rotational constants A, B, C (GHz): 3.52046, 1.65696, 1.56139
Dipole moment mu (Debye): 1.0429
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.3169
Electronic spatial extent r2 (Bohr^2): 904.1433
Zero-point vibrational energy (Hartree): 0.155469
Internal energy at 0 K (Hartree): -384.91935
Internal energy at 298.15 K (Hartree): -384.911833
Enthalpy at 298.15 K (Hartree): -384.910889
Free energy at 298.15 K (Hartree): -384.951391
Heat capacity at 298.15 K (cal/mol K): 28.191
Atomization energy at 0 K (kcal/mol): -1698.5601864701
Atomization energy at 298.15 K (kcal/mol): -1709.840915763
Atomization enthalpy at 298.15 K (kcal/mol): -1719.917455285
Atomization free energy at 298.15 K (kcal/mol): -1578.282398895