Molecule SMILES: C1OC2COCOCC12
Rotational constants A, B, C (GHz): 2.95152, 1.51396, 1.10224
Dipole moment mu (Debye): 1.4401
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0695
HOMO-LUMO gap (Hartree): 0.3143
Electronic spatial extent r2 (Bohr^2): 1093.4158
Zero-point vibrational energy (Hartree): 0.161947
Internal energy at 0 K (Hartree): -460.134949
Internal energy at 298.15 K (Hartree): -460.127471
Enthalpy at 298.15 K (Hartree): -460.126527
Free energy at 298.15 K (Hartree): -460.167228
Heat capacity at 298.15 K (cal/mol K): 28.932
Atomization energy at 0 K (kcal/mol): -1793.3265956501
Atomization energy at 298.15 K (kcal/mol): -1805.5203505381
Atomization enthalpy at 298.15 K (kcal/mol): -1816.1892585561
Atomization free energy at 298.15 K (kcal/mol): -1663.8150131401