Molecule SMILES: COC1(CO)C2COC12
Rotational constants A, B, C (GHz): 2.76128, 1.41209, 1.1426
Dipole moment mu (Debye): 1.2065
Isotropic polarizability alpha (Bohr^3): 71.03
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.2975
Electronic spatial extent r2 (Bohr^2): 1120.5684
Zero-point vibrational energy (Hartree): 0.157738
Internal energy at 0 K (Hartree): -460.088896
Internal energy at 298.15 K (Hartree): -460.079802
Enthalpy at 298.15 K (Hartree): -460.078857
Free energy at 298.15 K (Hartree): -460.122773
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1764.4279236731
Atomization energy at 298.15 K (kcal/mol): -1775.607624017
Atomization enthalpy at 298.15 K (kcal/mol): -1786.275904526
Atomization free energy at 298.15 K (kcal/mol): -1635.919100545