Molecule SMILES: OCC1OC2CC12CO
Rotational constants A, B, C (GHz): 1.97814, 1.7175, 1.08865
Dipole moment mu (Debye): 1.7297
Isotropic polarizability alpha (Bohr^3): 71.19
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1138.1899
Zero-point vibrational energy (Hartree): 0.158708
Internal energy at 0 K (Hartree): -460.104724
Internal energy at 298.15 K (Hartree): -460.095944
Enthalpy at 298.15 K (Hartree): -460.095
Free energy at 298.15 K (Hartree): -460.138133
Heat capacity at 298.15 K (cal/mol K): 33.315
Atomization energy at 0 K (kcal/mol): -1774.3601361251
Atomization energy at 298.15 K (kcal/mol): -1785.736874295
Atomization enthalpy at 298.15 K (kcal/mol): -1796.405782313
Atomization free energy at 298.15 K (kcal/mol): -1645.557638785