Molecule SMILES: COCC1C2OCOC12
Rotational constants A, B, C (GHz): 3.52176, 0.99385, 0.95679
Dipole moment mu (Debye): 0.7327
Isotropic polarizability alpha (Bohr^3): 71.93
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0884
HOMO-LUMO gap (Hartree): 0.3345
Electronic spatial extent r2 (Bohr^2): 1325.5203
Zero-point vibrational energy (Hartree): 0.158855
Internal energy at 0 K (Hartree): -460.115661
Internal energy at 298.15 K (Hartree): -460.106976
Enthalpy at 298.15 K (Hartree): -460.106032
Free energy at 298.15 K (Hartree): -460.150077
Heat capacity at 298.15 K (cal/mol K): 31.179
Atomization energy at 0 K (kcal/mol): -1781.2232020581
Atomization energy at 298.15 K (kcal/mol): -1792.659553583
Atomization enthalpy at 298.15 K (kcal/mol): -1803.3284616011
Atomization free energy at 298.15 K (kcal/mol): -1653.0526062811