Molecule SMILES: COCC1COC1(C)C
Rotational constants A, B, C (GHz): 3.09309, 0.88809, 0.82644
Dipole moment mu (Debye): 2.1131
Isotropic polarizability alpha (Bohr^3): 82.69
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1545.9853
Zero-point vibrational energy (Hartree): 0.202975
Internal energy at 0 K (Hartree): -425.405643
Internal energy at 298.15 K (Hartree): -425.394964
Enthalpy at 298.15 K (Hartree): -425.394019
Free energy at 298.15 K (Hartree): -425.442143
Heat capacity at 298.15 K (cal/mol K): 38.264
Atomization energy at 0 K (kcal/mol): -2099.1801298311
Atomization energy at 298.15 K (kcal/mol): -2112.920066895
Atomization enthalpy at 298.15 K (kcal/mol): -2125.960331424
Atomization free energy at 298.15 K (kcal/mol): -1945.8313629381