Molecule SMILES: CCOC1(C)CC1(C)O
Rotational constants A, B, C (GHz): 2.77503, 1.04903, 0.88702
Dipole moment mu (Debye): 1.5615
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1440.5206
Zero-point vibrational energy (Hartree): 0.201456
Internal energy at 0 K (Hartree): -425.413023
Internal energy at 298.15 K (Hartree): -425.40193
Enthalpy at 298.15 K (Hartree): -425.400985
Free energy at 298.15 K (Hartree): -425.448788
Heat capacity at 298.15 K (cal/mol K): 41.05
Atomization energy at 0 K (kcal/mol): -2103.8111462511
Atomization energy at 298.15 K (kcal/mol): -2117.291294589
Atomization enthalpy at 298.15 K (kcal/mol): -2130.331559118
Atomization free energy at 298.15 K (kcal/mol): -1950.001160243