Molecule SMILES: C1OC2C1C21CCOC1
Rotational constants A, B, C (GHz): 3.94475, 1.2356, 1.12509
Dipole moment mu (Debye): 1.9618
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 1124.0912
Zero-point vibrational energy (Hartree): 0.160821
Internal energy at 0 K (Hartree): -422.976247
Internal energy at 298.15 K (Hartree): -422.968711
Enthalpy at 298.15 K (Hartree): -422.967767
Free energy at 298.15 K (Hartree): -423.008776
Heat capacity at 298.15 K (cal/mol K): 29.115
Atomization energy at 0 K (kcal/mol): -1830.4155150951
Atomization energy at 298.15 K (kcal/mol): -1842.5735019701
Atomization enthalpy at 298.15 K (kcal/mol): -1853.242409988
Atomization free energy at 298.15 K (kcal/mol): -1701.3168335071